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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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).