2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid

C19H21FN2O3S — CID 120546404

IUPAC2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cc2csc(-c3cccc(F)c3)n2)CCCCC1C(=O)O
InChIInChI=1S/C19H21FN2O3S/c1-19(8-3-2-7-15(19)18(24)25)22-16(23)10-14-11-26-17(21-14)12-5-4-6-13(20)9-12/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyKSPZATUQLMNJMX-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.64
Rot. Bonds5

About 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid

2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 120546404) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID120546404
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESCC1(NC(=O)Cc2csc(-c3cccc(F)c3)n2)CCCCC1C(=O)O
InChIInChI=1S/C19H21FN2O3S/c1-19(8-3-2-7-15(19)18(24)25)22-16(23)10-14-11-26-17(21-14)12-5-4-6-13(20)9-12/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,23)(H,24,25)
InChIKeyKSPZATUQLMNJMX-UHFFFAOYSA-N
XLogP3.64
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

N-cyclopentyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 26722000
N-cyclohexyl-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 17435272
1-[[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544926
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119223235
cis-(1S,3R)-3-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 120675846
2-methyl-2-[(2-phenylacetyl)amino]cyclohexane-1-carboxylic acid
CID 120546506
N-(4-aminocyclohexyl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119474502
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-(2-hydroxyethyl)acetamide
CID 78823529
1-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]-methylamino]cyclohexane-1-carboxylic acid
CID 120540371
(2S)-1-[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]piperidine-2-carboxylic acid
CID 129415522
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetamide
CID 119455230
2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]-N-[(2R)-heptan-2-yl]acetamide
CID 36617877

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid (CID 120546404) is 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid is CC1(NC(=O)Cc2csc(-c3cccc(F)c3)n2)CCCCC1C(=O)O.
What is the InChIKey of 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is KSPZATUQLMNJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-19(8-3-2-7-15(19)18(24)25)22-16(23)10-14-11-26-17(21-14)12-5-4-6-13(20)9-12/h4-6,9,11,15H,2-3,7-8,10H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid?
2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 376.45 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 120546404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).