4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid

C19H23N3O3S — CID 141395937

IUPAC4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid
SMILESC[C@@H]1CCCC[C@H]1Nc1ccc(C(=O)O)cc1NC(=O)Cc1cncs1
InChIInChI=1S/C19H23N3O3S/c1-12-4-2-3-5-15(12)21-16-7-6-13(19(24)25)8-17(16)22-18(23)9-14-10-20-11-26-14/h6-8,10-12,15,21H,2-5,9H2,1H3,(H,22,23)(H,24,25)/t12-,15-/m1/s1
InChIKeyYQIUVEWDEFLHHX-IUODEOHRSA-N
MW373.48 g/mol
LogP4.01
Rot. Bonds6

About 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid

4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid (PubChem CID 141395937) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid
PubChem CID141395937
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid
SMILESC[C@@H]1CCCC[C@H]1Nc1ccc(C(=O)O)cc1NC(=O)Cc1cncs1
InChIInChI=1S/C19H23N3O3S/c1-12-4-2-3-5-15(12)21-16-7-6-13(19(24)25)8-17(16)22-18(23)9-14-10-20-11-26-14/h6-8,10-12,15,21H,2-5,9H2,1H3,(H,22,23)(H,24,25)/t12-,15-/m1/s1
InChIKeyYQIUVEWDEFLHHX-IUODEOHRSA-N
XLogP4.01
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid (CID 141395937) is 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid is C[C@@H]1CCCC[C@H]1Nc1ccc(C(=O)O)cc1NC(=O)Cc1cncs1.
What is the InChIKey of 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid?
The InChIKey is YQIUVEWDEFLHHX-IUODEOHRSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-12-4-2-3-5-15(12)21-16-7-6-13(19(24)25)8-17(16)22-18(23)9-14-10-20-11-26-14/h6-8,10-12,15,21H,2-5,9H2,1H3,(H,22,23)(H,24,25)/t12-,15-/m1/s1.
What are the key properties of 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid?
4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid has a molecular weight of 373.48 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,2R)-2-methylcyclohexyl]amino]-3-[[2-(1,3-thiazol-5-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 141395937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).