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

C31H43N3O2S — CID 10324429

IUPACpropyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OCCC
InChIInChI=1S/C31H43N3O2S/c1-3-5-6-7-15-22-34(31(35)36-24-4-2)23-16-10-17-25-37-30-32-28(26-18-11-8-12-19-26)29(33-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,33)
InChIKeyARSRVPYYZBFMRY-UHFFFAOYSA-N
MW521.77 g/mol
LogP8.83
Rot. Bonds17

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

propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate (PubChem CID 10324429) has the molecular formula C31H43N3O2S and a molecular weight of 521.77 g/mol. Its IUPAC name is propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate.

Molecular Properties

Compound Namepropyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
PubChem CID10324429
Molecular FormulaC31H43N3O2S
Molecular Weight521.77 g/mol
Exact Mass521.31
IUPAC Namepropyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OCCC
InChIInChI=1S/C31H43N3O2S/c1-3-5-6-7-15-22-34(31(35)36-24-4-2)23-16-10-17-25-37-30-32-28(26-18-11-8-12-19-26)29(33-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,33)
InChIKeyARSRVPYYZBFMRY-UHFFFAOYSA-N
XLogP8.83
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.77
LogP ≤ 58.83
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
2-((4,5-diphenyl-1H-imidazol-2-yl)thio)acetic acid hydrochloride
CID 16682095
2-(benzylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 1549165
2-Ethylsulfanyl-4,5-diphenyl-1H-imidazole
CID 5027193
3-(2,4-Difluoro-phenyl)-1-(2-{[2-(4,5-diphenyl-1H-imidazol-2-ylsulfanyl)-ethyl]-methyl-amino}-ethyl)-1-heptyl-urea
CID 9986114
2-([1,3]Dioxolan-2-ylmethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10020026
2-(2-[1,3]Dioxan-2-yl-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10021827
2-(2,2-Diethoxy-ethylsulfanyl)-4,5-diphenyl-1H-imidazole
CID 10021960
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

Frequently Asked Questions

What is the IUPAC name of propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The IUPAC name of propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate (CID 10324429) is propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate.
What is the SMILES notation for propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The canonical SMILES for propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)OCCC.
What is the InChIKey of propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
The InChIKey is ARSRVPYYZBFMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3O2S/c1-3-5-6-7-15-22-34(31(35)36-24-4-2)23-16-10-17-25-37-30-32-28(26-18-11-8-12-19-26)29(33-30)27-20-13-9-14-21-27/h8-9,11-14,18-21H,3-7,10,15-17,22-25H2,1-2H3,(H,32,33).
What are the key properties of propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate?
propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate has a molecular weight of 521.77 g/mol, XLogP of 8.83, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylcarbamate is sourced from PubChem (CID 10324429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).