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

C31H43N3OS — CID 10097689

IUPACN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)C(C)C
InChIInChI=1S/C31H43N3OS/c1-4-5-6-7-15-22-34(30(35)25(2)3)23-16-10-17-24-36-31-32-28(26-18-11-8-12-19-26)29(33-31)27-20-13-9-14-21-27/h8-9,11-14,18-21,25H,4-7,10,15-17,22-24H2,1-3H3,(H,32,33)
InChIKeyOVJQVQPFBCAHFY-UHFFFAOYSA-N
MW505.77 g/mol
LogP8.46
Rot. Bonds16

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

N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide (PubChem CID 10097689) 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-heptyl-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide
PubChem CID10097689
Molecular FormulaC31H43N3OS
Molecular Weight505.77 g/mol
Exact Mass505.31
IUPAC NameN-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide
SMILESCCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)C(C)C
InChIInChI=1S/C31H43N3OS/c1-4-5-6-7-15-22-34(30(35)25(2)3)23-16-10-17-24-36-31-32-28(26-18-11-8-12-19-26)29(33-31)27-20-13-9-14-21-27/h8-9,11-14,18-21,25H,4-7,10,15-17,22-24H2,1-3H3,(H,32,33)
InChIKeyOVJQVQPFBCAHFY-UHFFFAOYSA-N
XLogP8.46
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.77
LogP ≤ 58.46
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-heptyl-2-methylpropanamide?
The IUPAC name of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide (CID 10097689) is N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide.
What is the SMILES notation for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide?
The canonical SMILES for N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide is CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)C(C)C.
What is the InChIKey of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide?
The InChIKey is OVJQVQPFBCAHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3OS/c1-4-5-6-7-15-22-34(30(35)25(2)3)23-16-10-17-24-36-31-32-28(26-18-11-8-12-19-26)29(33-31)27-20-13-9-14-21-27/h8-9,11-14,18-21,25H,4-7,10,15-17,22-24H2,1-3H3,(H,32,33).
What are the key properties of N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide?
N-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-N-heptyl-2-methylpropanamide has a molecular weight of 505.77 g/mol, XLogP of 8.46, 16 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-heptyl-2-methylpropanamide is sourced from PubChem (CID 10097689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).