NP-MRD: Showing NP-Card for 6F-Bacillamide C (NP0332379)

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Record Information

Version

2.0

Created at

2024-01-19 08:03:23 UTC

Updated at

2024-09-03 04:19:00 UTC

NP-MRD ID

NP0332379

Natural Product DOI

https://doi.org/10.57994/1596

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6F-Bacillamide C

Description

6F-Bacillamide C belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Based on a literature review very few articles have been published on 6F-Bacillamide C.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01192408032D          

 26 28  0  0  1  0            999 V2000
   -4.9519    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368    0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2573    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.5445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 10 24  2  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
M  END


  Mrv2104 01192408032D          

 26 28  0  0  1  0            999 V2000
   -4.9519    1.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4368    0.9236    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2573    1.0098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5928    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4133    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1079    2.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1012    0.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2942   -0.0016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -2.0596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9617   -1.1576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5137   -0.5445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 23  1  0  0  0  0
 10 24  2  0  0  0  0
  9 25  2  0  0  0  0
 25 26  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](NC(C)=O)C1=NC(=CS1)C(=O)NCCC1=CNC2=C1C=CC(F)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN4O2S/c1-10(22-11(2)24)18-23-16(9-26-18)17(25)20-6-5-12-8-21-15-7-13(19)3-4-14(12)15/h3-4,7-10,21H,5-6H2,1-2H3,(H,20,25)(H,22,24)/t10-/m1/s1

> <INCHI_KEY>
YWZSHQPJSJMBGI-SNVBAGLBSA-N

> <FORMULA>
C18H19FN4O2S

> <MOLECULAR_WEIGHT>
374.43

> <EXACT_MASS>
374.121275205

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
38.40595657029883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-acetamidoethyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

> <JCHEM_LOGP>
1.9333492669999996

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.28010555784899

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.545110709475297

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0291098672208074

> <JCHEM_POLAR_SURFACE_AREA>
86.88

> <JCHEM_REFRACTIVITY>
97.2781

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-acetamidoethyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-JAN-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JAN-24         0                                  
HETATM    1  C   UNK     0      -9.243   2.970   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.149   1.724   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0     -11.680   1.885   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0     -12.307   3.292   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.838   3.453   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0     -11.401   4.538   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -9.522   0.317   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -8.016  -0.003   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -7.855  -1.535   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.521  -2.305   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      -5.188  -1.535   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      -3.854  -2.305   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.520  -1.535   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.187  -2.305   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.026  -3.836   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       0.481  -4.156   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       1.251  -2.823   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.220  -1.678   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.696  -0.214   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.203   0.107   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.233  -1.038   0.000  0.00  0.00           C+0
HETATM   22  F   UNK     0       4.739  -0.718   0.000  0.00  0.00           F+0
HETATM   23  C   UNK     0       2.757  -2.502   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -6.521  -3.845   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -9.262  -2.161   0.000  0.00  0.00           C+0
HETATM   26  S   UNK     0     -10.292  -1.016   0.000  0.00  0.00           S+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    2    8   26                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   25                                                  
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   17                                                       
CONECT   24   10                                                            
CONECT   25    9   26                                                       
CONECT   26   25    7                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₉FN₄O₂S

Average Mass

374.4300 Da

Monoisotopic Mass

374.12128 Da

IUPAC Name

2-[(1R)-1-acetamidoethyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

Traditional Name

2-[(1R)-1-acetamidoethyl]-N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-1,3-thiazole-4-carboxamide

CAS Registry Number

Not Available

SMILES

C[C@@H](NC(C)=O)C1=NC(=CS1)C(=O)NCCC1=CNC2=C1C=CC(F)=C2

InChI Identifier

InChI=1S/C18H19FN4O2S/c1-10(22-11(2)24)18-23-16(9-26-18)17(25)20-6-5-12-8-21-15-7-13(19)3-4-14(12)15/h3-4,7-10,21H,5-6H2,1-2H3,(H,20,25)(H,22,24)/t10-/m1/s1

InChI Key

YWZSHQPJSJMBGI-SNVBAGLBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	msaalim@tju.edu.cn	Not Available	Not Available	2024-01-19	View Spectrum
1D NMR	¹⁹F NMR Spectrum (1D, 376 MHz, C2D6OS, experimental)	msaalim@tju.edu.cn	Not Available	Not Available	2024-01-19	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Indole or derivatives
Indole
Thiazolecarboxylic acid or derivatives
Thiazolecarboxamide
2,4-disubstituted 1,3-thiazole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Acetamide
Thiazole
Pyrrole
Azole
Imidothioester
Carboxamide group
Azacycle
Fluoroalkene
Haloalkene
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfenyl compound
Vinyl halide
Vinyl fluoride
Secondary amine
Imidothioic acid or derivatives
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.93	ChemAxon
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.88 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	97.28 m³·mol⁻¹	ChemAxon
Polarizability	38.41 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 6F-Bacillamide C (NP0332379)

MOL for NP0332379 (6F-Bacillamide C)

3D MOL for NP0332379 (6F-Bacillamide C)

3D SDF for NP0332379 (6F-Bacillamide C)

3D-SDF for NP0332379 (6F-Bacillamide C)

PDB for NP0332379 (6F-Bacillamide C)

3D PDB for NP0332379 (6F-Bacillamide C)

SMILES for NP0332379 (6F-Bacillamide C)

INCHI for NP0332379 (6F-Bacillamide C)

Structure for NP0332379 (6F-Bacillamide C)

3D Structure for NP0332379 (6F-Bacillamide C)