cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate

C34H47N3O2S — CID 10076535

IUPACcyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1
InChIInChI=1S/C34H47N3O2S/c1-2-3-4-5-16-25-37(34(38)39-30-23-14-8-15-24-30)26-17-9-18-27-40-33-35-31(28-19-10-6-11-20-28)32(36-33)29-21-12-7-13-22-29/h6-7,10-13,19-22,30H,2-5,8-9,14-18,23-27H2,1H3,(H,35,36)
InChIKeyABDQCUQJFGMSBW-UHFFFAOYSA-N
MW561.84 g/mol
LogP9.75
Rot. Bonds16

About cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate

cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate (PubChem CID 10076535) has the molecular formula C34H47N3O2S and a molecular weight of 561.84 g/mol. Its IUPAC name is cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate.

Molecular Properties

Compound Namecyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
PubChem CID10076535
Molecular FormulaC34H47N3O2S
Molecular Weight561.84 g/mol
Exact Mass561.34
IUPAC Namecyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1
InChIInChI=1S/C34H47N3O2S/c1-2-3-4-5-16-25-37(34(38)39-30-23-14-8-15-24-30)26-17-9-18-27-40-33-35-31(28-19-10-6-11-20-28)32(36-33)29-21-12-7-13-22-29/h6-7,10-13,19-22,30H,2-5,8-9,14-18,23-27H2,1H3,(H,35,36)
InChIKeyABDQCUQJFGMSBW-UHFFFAOYSA-N
XLogP9.75
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.84
LogP ≤ 59.75
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

Lecimibide
CID 71355
1-{5-[4,5-Bis-(4-dimethylamino-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-1-heptyl-3-isopropyl-urea
CID 9938743
[5-(4,5-Diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-heptyl-carbamic acid phenyl ester
CID 9985162
3-(2,4-Difluoro-phenyl)-1-(2-{[2-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-ethyl]-methyl-amino}-ethyl)-1-heptyl-urea
CID 9986114
3-(2,4-Difluoro-phenyl)-1-[2-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-ethyl]-1-heptyl-urea
CID 10030425
N'-(2,4-difluorophenyl)-N-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfinyl)pentyl]-N-heptylurea
CID 10031590
N-[5-(4,5-diphenyl-1H-imidazol-2-ylthio)pentyl]-N'-octyl-N-phenylurea
CID 10053717
2-(3,3-diethoxypropylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10091321
2-(2,4-Difluoro-phenyl)-N-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-N-heptyl-acetamide
CID 10099937
1-{5-[4,5-Bis-(4-fluoro-phenyl)-1H-imidazol-2-ylsulfanyl]-pentyl}-3-(2,4-difluoro-phenyl)-1-heptyl-urea
CID 10100491
3-Biphenyl-4-yl-1-[5-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-urea
CID 10100542
3-(2,4-Difluoro-phenyl)-1-[5-(4,5-di-p-tolyl-1H-imidazol-2-ylsulfanyl)-pentyl]-1-heptyl-urea
CID 10258315

Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The IUPAC name of cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate (CID 10076535) is cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate.
What is the SMILES notation for cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The canonical SMILES for cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The InChIKey is ABDQCUQJFGMSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O2S/c1-2-3-4-5-16-25-37(34(38)39-30-23-14-8-15-24-30)26-17-9-18-27-40-33-35-31(28-19-10-6-11-20-28)32(36-33)29-21-12-7-13-22-29/h6-7,10-13,19-22,30H,2-5,8-9,14-18,23-27H2,1H3,(H,35,36).
What are the key properties of cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate has a molecular weight of 561.84 g/mol, XLogP of 9.75, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate is sourced from PubChem (CID 10076535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).