[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate

C20H27N3O3S — CID 11945886

IUPAC[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate
SMILESCSCc1nc2ccccc2n1CC(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H27N3O3S/c1-14-7-3-4-8-15(14)22-19(24)12-26-20(25)11-23-17-10-6-5-9-16(17)21-18(23)13-27-2/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyJQMXPAKPPYARKZ-LSDHHAIUSA-N
MW389.52 g/mol
LogP3.14
Rot. Bonds7

About [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate (PubChem CID 11945886) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate
PubChem CID11945886
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate
SMILESCSCc1nc2ccccc2n1CC(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C20H27N3O3S/c1-14-7-3-4-8-15(14)22-19(24)12-26-20(25)11-23-17-10-6-5-9-16(17)21-18(23)13-27-2/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15+/m0/s1
InChIKeyJQMXPAKPPYARKZ-LSDHHAIUSA-N
XLogP3.14
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylpiperidin-3-yl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 120575708
N-[(1S,2S)-2-methylcyclohexyl]-2-(2-methylsulfonylbenzimidazol-1-yl)acetamide
CID 27934156
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792790
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 30263426
2-(benzotriazol-1-yl)-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8025550
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 3-(1,3-benzothiazol-2-yl)propanoate
CID 8906725
N-[(1R,2R)-2-methylcyclohexyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 40633314
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7173082
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
1-[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]piperidine-4-carboxamide
CID 32978761
N-methoxy-N-methyl-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 134015440
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate?
The IUPAC name of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate (CID 11945886) is [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate?
The canonical SMILES for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate is CSCc1nc2ccccc2n1CC(=O)OCC(=O)N[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate?
The InChIKey is JQMXPAKPPYARKZ-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-14-7-3-4-8-15(14)22-19(24)12-26-20(25)11-23-17-10-6-5-9-16(17)21-18(23)13-27-2/h5-6,9-10,14-15H,3-4,7-8,11-13H2,1-2H3,(H,22,24)/t14-,15+/m0/s1.
What are the key properties of [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate?
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate has a molecular weight of 389.52 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 11945886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).