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

C31H43N3OS — CID 10346069

IUPACN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CCC
InChIInChI=1S/C31H43N3OS/c1-3-5-6-7-15-23-34(28(35)18-4-2)24-16-10-17-25-36-31-32-29(26-19-11-8-12-20-26)30(33-31)27-21-13-9-14-22-27/h8-9,11-14,19-22H,3-7,10,15-18,23-25H2,1-2H3,(H,32,33)
InChIKeyCXIAKTYMZTZLGT-UHFFFAOYSA-N
MW505.77 g/mol
LogP8.61
Rot. Bonds17

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

N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide (PubChem CID 10346069) has the molecular formula C31H43N3OS and a molecular weight of 505.77 g/mol. Its IUPAC name is N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide.

Molecular Properties

Compound NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide
PubChem CID10346069
Molecular FormulaC31H43N3OS
Molecular Weight505.77 g/mol
Exact Mass505.31
IUPAC NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CCC
InChIInChI=1S/C31H43N3OS/c1-3-5-6-7-15-23-34(28(35)18-4-2)24-16-10-17-25-36-31-32-29(26-19-11-8-12-20-26)30(33-31)27-21-13-9-14-22-27/h8-9,11-14,19-22H,3-7,10,15-18,23-25H2,1-2H3,(H,32,33)
InChIKeyCXIAKTYMZTZLGT-UHFFFAOYSA-N
XLogP8.61
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide?
The IUPAC name of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide (CID 10346069) is N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide.
What is the SMILES notation for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide?
The canonical SMILES for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)CCC.
What is the InChIKey of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide?
The InChIKey is CXIAKTYMZTZLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3OS/c1-3-5-6-7-15-23-34(28(35)18-4-2)24-16-10-17-25-36-31-32-29(26-19-11-8-12-20-26)30(33-31)27-21-13-9-14-22-27/h8-9,11-14,19-22H,3-7,10,15-18,23-25H2,1-2H3,(H,32,33).
What are the key properties of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide?
N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide has a molecular weight of 505.77 g/mol, XLogP of 8.61, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptylbutanamide is sourced from PubChem (CID 10346069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).