N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide

C34H41N3OS — CID 4534418

IUPACN-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CCC)cc1
InChIInChI=1S/C34H41N3OS/c1-3-5-8-15-27-20-22-30(23-21-27)33(38)35-24-13-14-26-39-34-36-31(28-16-9-6-10-17-28)32(37(34)25-4-2)29-18-11-7-12-19-29/h6-7,9-12,16-23H,3-5,8,13-15,24-26H2,1-2H3,(H,35,38)
InChIKeyBXGRZYWWTROMDS-UHFFFAOYSA-N
MW539.79 g/mol
LogP8.66
Rot. Bonds15

About N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide

N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide (PubChem CID 4534418) has the molecular formula C34H41N3OS and a molecular weight of 539.79 g/mol. Its IUPAC name is N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide.

Molecular Properties

Compound NameN-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
PubChem CID4534418
Molecular FormulaC34H41N3OS
Molecular Weight539.79 g/mol
Exact Mass539.30
IUPAC NameN-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
SMILESCCCCCc1ccc(C(=O)NCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CCC)cc1
InChIInChI=1S/C34H41N3OS/c1-3-5-8-15-27-20-22-30(23-21-27)33(38)35-24-13-14-26-39-34-36-31(28-16-9-6-10-17-28)32(37(34)25-4-2)29-18-11-7-12-19-29/h6-7,9-12,16-23H,3-5,8,13-15,24-26H2,1-2H3,(H,35,38)
InChIKeyBXGRZYWWTROMDS-UHFFFAOYSA-N
XLogP8.66
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.79
LogP ≤ 58.66
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

N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
N-[2-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylethyl]-4-butylbenzamide
CID 4543196
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-2-phenylbutanamide
CID 3693436
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-phenylprop-2-enamide
CID 4683494
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
CID 42657918
N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
CID 45488540

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide?
The IUPAC name of N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide (CID 4534418) is N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide.
What is the SMILES notation for N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide?
The canonical SMILES for N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide is CCCCCc1ccc(C(=O)NCCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2CCC)cc1.
What is the InChIKey of N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide?
The InChIKey is BXGRZYWWTROMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3OS/c1-3-5-8-15-27-20-22-30(23-21-27)33(38)35-24-13-14-26-39-34-36-31(28-16-9-6-10-17-28)32(37(34)25-4-2)29-18-11-7-12-19-29/h6-7,9-12,16-23H,3-5,8,13-15,24-26H2,1-2H3,(H,35,38).
What are the key properties of N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide?
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide has a molecular weight of 539.79 g/mol, XLogP of 8.66, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide is sourced from PubChem (CID 4534418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).