2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide

C30H32ClN3OS — CID 5114065

IUPAC2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
SMILESCCn1c(SCCCCNC(=O)c2ccccc2Cl)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C30H32ClN3OS/c1-4-34-28(24-17-13-22(3)14-18-24)27(23-15-11-21(2)12-16-23)33-30(34)36-20-8-7-19-32-29(35)25-9-5-6-10-26(25)31/h5-6,9-18H,4,7-8,19-20H2,1-3H3,(H,32,35)
InChIKeyUZBFQTIBIJARCX-UHFFFAOYSA-N
MW518.13 g/mol
LogP7.81
Rot. Bonds10

About 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide

2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide (PubChem CID 5114065) has the molecular formula C30H32ClN3OS and a molecular weight of 518.13 g/mol. Its IUPAC name is 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
PubChem CID5114065
Molecular FormulaC30H32ClN3OS
Molecular Weight518.13 g/mol
Exact Mass517.20
IUPAC Name2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide
SMILESCCn1c(SCCCCNC(=O)c2ccccc2Cl)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1
InChIInChI=1S/C30H32ClN3OS/c1-4-34-28(24-17-13-22(3)14-18-24)27(23-15-11-21(2)12-16-23)33-30(34)36-20-8-7-19-32-29(35)25-9-5-6-10-26(25)31/h5-6,9-18H,4,7-8,19-20H2,1-3H3,(H,32,35)
InChIKeyUZBFQTIBIJARCX-UHFFFAOYSA-N
XLogP7.81
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 57.81
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-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]-3,5-dimethoxybenzamide
CID 4588239
4-ethyl-N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]benzamide
CID 42725819
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutanoic acid
CID 42725662
1-[3-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylpropyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 5137200
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-2-phenylbutanamide
CID 3693436
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]cyclohexanecarboxamide
CID 4598750
N-[3-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanylpropyl]-3,4-dichlorobenzamide
CID 3925766
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-4-fluorobenzamide
CID 5137693
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
5-[4,5-bis(4-methoxyphenyl)-1-propylimidazol-2-yl]sulfanyl-N-pentylpentanamide
CID 3280619

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide?
The IUPAC name of 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide (CID 5114065) is 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide?
The canonical SMILES for 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide is CCn1c(SCCCCNC(=O)c2ccccc2Cl)nc(-c2ccc(C)cc2)c1-c1ccc(C)cc1.
What is the InChIKey of 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide?
The InChIKey is UZBFQTIBIJARCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3OS/c1-4-34-28(24-17-13-22(3)14-18-24)27(23-15-11-21(2)12-16-23)33-30(34)36-20-8-7-19-32-29(35)25-9-5-6-10-26(25)31/h5-6,9-18H,4,7-8,19-20H2,1-3H3,(H,32,35).
What are the key properties of 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide?
2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide has a molecular weight of 518.13 g/mol, XLogP of 7.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[1-ethyl-4,5-bis(4-methylphenyl)imidazol-2-yl]sulfanylbutyl]benzamide is sourced from PubChem (CID 5114065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).