2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide

C22H33N3OS — CID 7173082

IUPAC2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCCCCCCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc21
InChIInChI=1S/C22H33N3OS/c1-3-4-5-10-15-25-20-14-9-8-13-19(20)24-22(25)27-16-21(26)23-18-12-7-6-11-17(18)2/h8-9,13-14,17-18H,3-7,10-12,15-16H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyBPXLKGSQYKPCIW-ZWKOTPCHSA-N
MW387.59 g/mol
LogP5.40
Rot. Bonds9

About 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide

2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide (PubChem CID 7173082) has the molecular formula C22H33N3OS and a molecular weight of 387.59 g/mol. Its IUPAC name is 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
PubChem CID7173082
Molecular FormulaC22H33N3OS
Molecular Weight387.59 g/mol
Exact Mass387.23
IUPAC Name2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
SMILESCCCCCCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc21
InChIInChI=1S/C22H33N3OS/c1-3-4-5-10-15-25-20-14-9-8-13-19(20)24-22(25)27-16-21(26)23-18-12-7-6-11-17(18)2/h8-9,13-14,17-18H,3-7,10-12,15-16H2,1-2H3,(H,23,26)/t17-,18+/m0/s1
InChIKeyBPXLKGSQYKPCIW-ZWKOTPCHSA-N
XLogP5.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7173080
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetamide
CID 25340406
2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696328
N-[(1S,2S)-2-methylcyclohexyl]-2-[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylacetamide
CID 7855832
N-(4-acetamidophenyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774742
N-(ethylcarbamoyl)-2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 112774728
2-(1-pentylbenzimidazol-2-yl)sulfanylacetamide
CID 84601695
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetamide
CID 7738221
2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 8674921
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789

Frequently Asked Questions

What is the IUPAC name of 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide (CID 7173082) is 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide is CCCCCCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2ccccc21.
What is the InChIKey of 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
The InChIKey is BPXLKGSQYKPCIW-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H33N3OS/c1-3-4-5-10-15-25-20-14-9-8-13-19(20)24-22(25)27-16-21(26)23-18-12-7-6-11-17(18)2/h8-9,13-14,17-18H,3-7,10-12,15-16H2,1-2H3,(H,23,26)/t17-,18+/m0/s1.
What are the key properties of 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide?
2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide has a molecular weight of 387.59 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexylbenzimidazol-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 7173082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).