1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

C20H24N2O3S — CID 99781189

IUPAC1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-20(11-9-13,19(24)25)22-18(23)17-14(2)21-16(26-17)12-15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPSYGAEVBCPIJQT-UHFFFAOYSA-N
MW372.49 g/mol
LogP3.81
Rot. Bonds5

About 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid

1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 99781189) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
PubChem CID99781189
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid
SMILESCc1nc(Cc2ccccc2)sc1C(=O)NC1(C(=O)O)CCC(C)CC1
InChIInChI=1S/C20H24N2O3S/c1-13-8-10-20(11-9-13,19(24)25)22-18(23)17-14(2)21-16(26-17)12-15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPSYGAEVBCPIJQT-UHFFFAOYSA-N
XLogP3.81
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675305
N-(4-aminocyclohexyl)-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 119474665
1-[(4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 65451578
2-benzyl-4-methyl-N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 39084112
2-benzyl-N-(1-benzylpiperidin-4-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 39084162
N-benzhydryl-2-benzyl-4-methyl-1,3-thiazole-5-carboxamide
CID 39084136
2-benzyl-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 39886571
2-benzyl-N-butan-2-yl-4-methyl-1,3-thiazole-5-carboxamide
CID 45154156
4-methyl-1-[(2-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 43341470
2-benzyl-N-[(2-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084154
2-benzyl-N-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 39084159
2-benzyl-N-[3-(dimethylamino)propyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 35534310

Frequently Asked Questions

What is the IUPAC name of 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid (CID 99781189) is 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is Cc1nc(Cc2ccccc2)sc1C(=O)NC1(C(=O)O)CCC(C)CC1.
What is the InChIKey of 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is PSYGAEVBCPIJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-13-8-10-20(11-9-13,19(24)25)22-18(23)17-14(2)21-16(26-17)12-15-6-4-3-5-7-15/h3-7,13H,8-12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid?
1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 372.49 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)amino]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 99781189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).