2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C16H17FN2O3S — CID 119245359

IUPAC2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(CCc1cccc(F)c1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17FN2O3S/c1-10(5-6-11-3-2-4-12(17)7-11)15(20)18-8-14-19-13(9-23-14)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyZKNPXHXDBVAVHO-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.87
Rot. Bonds7

About 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 119245359) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID119245359
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC Name2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(CCc1cccc(F)c1)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C16H17FN2O3S/c1-10(5-6-11-3-2-4-12(17)7-11)15(20)18-8-14-19-13(9-23-14)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,20)(H,21,22)
InChIKeyZKNPXHXDBVAVHO-UHFFFAOYSA-N
XLogP2.87
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Related Compounds

2-[[(3-fluorophenyl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381509
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
4-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]benzoic acid
CID 119165629
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[(3-fluorophenyl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381067
4-(3-fluorophenyl)-N-[[2-(hydroxymethyl)phenyl]methyl]-2-methylbutanamide
CID 111477260
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
(2R)-4-(3-fluorophenyl)-2-methyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 96559898
N-(3-aminopropyl)-4-(3-fluorophenyl)-2-methylbutanamide
CID 119405222
2-[[2-[(3-bromophenyl)methyl]butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245274
2-[2-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375392
N-[(2R)-2-(ethylamino)propyl]-4-(3-fluorophenyl)-2-methylbutanamide
CID 120652249

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 119245359) is 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(CCc1cccc(F)c1)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ZKNPXHXDBVAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-10(5-6-11-3-2-4-12(17)7-11)15(20)18-8-14-19-13(9-23-14)16(21)22/h2-4,7,9-10H,5-6,8H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 336.39 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 119245359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).