NP-MRD: Showing NP-Card for 4F-Bacillamide A (NP0332377)

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Record Information

Version

2.0

Created at

2024-01-19 08:00:30 UTC

Updated at

2024-09-03 04:19:00 UTC

NP-MRD ID

NP0332377

Natural Product DOI

https://doi.org/10.57994/1594

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4F-Bacillamide A

Description

4F-Bacillamide A 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 4F-Bacillamide A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 01192408002D          

 23 25  0  0  0  0            999 V2000
    1.7603   -2.9147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9533   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6984   -3.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1086   -4.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6606   -3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013   -2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4875   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6309   -1.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0599   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1461   -0.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -0.2481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3656   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1861   -1.0489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6710   -0.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216   -1.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8136   -1.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3454   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  2  0  0  0  0
 13 20  1  0  0  0  0
 12 21  2  0  0  0  0
  8 22  2  0  0  0  0
 22 23  1  0  0  0  0
  6 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332377

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H14FN3O2S/c1-9(21)16-20-13(8-23-16)15(22)18-6-5-10-7-19-12-4-2-3-11(17)14(10)12/h2-4,7-8,19H,5-6H2,1H3,(H,18,22)

> <INCHI_KEY>
VHQBLFRLPPCGOZ-UHFFFAOYSA-N

> <FORMULA>
C16H14FN3O2S

> <MOLECULAR_WEIGHT>
331.37

> <EXACT_MASS>
331.07907604

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
33.36920955355694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.281995939666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.462840376089101

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.4825127368646

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4981438792203767

> <JCHEM_POLAR_SURFACE_AREA>
74.85

> <JCHEM_REFRACTIVITY>
85.42

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-acetyl-N-[2-(4-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  F   UNK     0       3.286  -5.441   0.000  0.00  0.00           F+0
HETATM    2  C   UNK     0       1.780  -5.761   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.304  -7.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.203  -7.546   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.233  -6.401   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.757  -4.937   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.749  -4.617   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.910  -3.085   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.244  -2.315   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.911  -2.315   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.245  -3.085   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.578  -2.315   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.739  -0.783   0.000  0.00  0.00           C+0
HETATM   15  S   UNK     0       9.246  -0.463   0.000  0.00  0.00           S+0
HETATM   16  C   UNK     0      10.016  -1.797   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.547  -1.958   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.453  -0.712   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.174  -3.365   0.000  0.00  0.00           O+0
HETATM   20  N   UNK     0       8.985  -2.941   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       6.245  -4.625   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.497  -2.459   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.527  -3.603   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   21                                                  
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   13                                                       
CONECT   21   12                                                            
CONECT   22    8   23                                                       
CONECT   23   22    6                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   50    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₄FN₃O₂S

Average Mass

331.3700 Da

Monoisotopic Mass

331.07908 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC(=O)C1=NC(=CS1)C(=O)NCCC1=CNC2=C1C(F)=CC=C2

InChI Identifier

InChI=1S/C16H14FN3O2S/c1-9(21)16-20-13(8-23-16)15(22)18-6-5-10-7-19-12-4-2-3-11(17)14(10)12/h2-4,7-8,19H,5-6H2,1H3,(H,18,22)

InChI Key

VHQBLFRLPPCGOZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C2D6OS, experimental)	[email protected]	Not Available	Not Available	2024-01-19	View Spectrum
1D NMR	¹⁹F NMR Spectrum (1D, 376 MHz, C2D6OS, experimental)	[email protected]	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
Aryl alkyl ketone
Aryl ketone
Thiazolecarboxylic acid or derivatives
Thiazolecarboxamide
2,4-disubstituted 1,3-thiazole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Thiazole
Pyrrole
Azole
Ketone
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	2.28	ChemAxon
pKa (Strongest Acidic)	13.48	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.85 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	85.42 m³·mol⁻¹	ChemAxon
Polarizability	33.37 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	No	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 4F-Bacillamide A (NP0332377)

MOL for NP0332377 (4F-Bacillamide A)

3D MOL for NP0332377 (4F-Bacillamide A)

3D SDF for NP0332377 (4F-Bacillamide A)

3D-SDF for NP0332377 (4F-Bacillamide A)

PDB for NP0332377 (4F-Bacillamide A)

3D PDB for NP0332377 (4F-Bacillamide A)

SMILES for NP0332377 (4F-Bacillamide A)

INCHI for NP0332377 (4F-Bacillamide A)

Structure for NP0332377 (4F-Bacillamide A)

3D Structure for NP0332377 (4F-Bacillamide A)