N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide

C24H29N3OS — CID 11917689

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nc3ccccc32)cc1
InChIInChI=1S/C24H29N3OS/c1-16-11-13-19(14-12-16)27-22-10-5-4-8-21(22)26-24(27)29-15-23(28)25-20-9-6-7-17(2)18(20)3/h4-5,8,10-14,17-18,20H,6-7,9,15H2,1-3H3,(H,25,28)/t17-,18+,20-/m1/s1
InChIKeyROBWAGAZZMCSNV-WSTZPKSXSA-N
MW407.58 g/mol
LogP5.37
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide (PubChem CID 11917689) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
PubChem CID11917689
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nc3ccccc32)cc1
InChIInChI=1S/C24H29N3OS/c1-16-11-13-19(14-12-16)27-22-10-5-4-8-21(22)26-24(27)29-15-23(28)25-20-9-6-7-17(2)18(20)3/h4-5,8,10-14,17-18,20H,6-7,9,15H2,1-3H3,(H,25,28)/t17-,18+,20-/m1/s1
InChIKeyROBWAGAZZMCSNV-WSTZPKSXSA-N
XLogP5.37
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855832
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25340406
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98306122
N-(2-hydroxyphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 155969389
N-(2,3-dimethylcyclohexyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51165930
2-(2-chlorophenyl)sulfanyl-N-(2,3-dimethylcyclohexyl)acetamide
CID 3590753
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
N-(2,3-dimethylphenyl)-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855874

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide (CID 11917689) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide is Cc1ccc(-n2c(SCC(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)nc3ccccc32)cc1.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide?
The InChIKey is ROBWAGAZZMCSNV-WSTZPKSXSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-16-11-13-19(14-12-16)27-22-10-5-4-8-21(22)26-24(27)29-15-23(28)25-20-9-6-7-17(2)18(20)3/h4-5,8,10-14,17-18,20H,6-7,9,15H2,1-3H3,(H,25,28)/t17-,18+,20-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide has a molecular weight of 407.58 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 11917689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).