4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide

C35H35N3OS — CID 42657918

IUPAC4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C35H35N3OS/c1-35(2,3)29-22-20-28(21-23-29)33(39)36-24-13-25-40-34-37-31(26-14-7-4-8-15-26)32(27-16-9-5-10-17-27)38(34)30-18-11-6-12-19-30/h4-12,14-23H,13,24-25H2,1-3H3,(H,36,39)
InChIKeyCINJAEQSGUIKAX-UHFFFAOYSA-N
MW545.75 g/mol
LogP8.42
Rot. Bonds9

About 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide

4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide (PubChem CID 42657918) has the molecular formula C35H35N3OS and a molecular weight of 545.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
PubChem CID42657918
Molecular FormulaC35H35N3OS
Molecular Weight545.75 g/mol
Exact Mass545.25
IUPAC Name4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide
SMILESCC(C)(C)c1ccc(C(=O)NCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1
InChIInChI=1S/C35H35N3OS/c1-35(2,3)29-22-20-28(21-23-29)33(39)36-24-13-25-40-34-37-31(26-14-7-4-8-15-26)32(27-16-9-5-10-17-27)38(34)30-18-11-6-12-19-30/h4-12,14-23H,13,24-25H2,1-3H3,(H,36,39)
InChIKeyCINJAEQSGUIKAX-UHFFFAOYSA-N
XLogP8.42
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.75
LogP ≤ 58.42
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
2-phenyl-N-[2-(1,4,5-triphenylimidazol-2-yl)sulfanylethyl]butanamide
CID 3378636
N-[4-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylbutyl]-4-pentylbenzamide
CID 4534418
N-[4-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dinitrobenzamide
CID 45488540
N-[2-(2,4-dichlorophenyl)ethyl]-5-(1,4,5-triphenylimidazol-2-yl)sulfanylpentanamide
CID 3569556
N-[4-(1-ethyl-4,5-diphenylimidazol-2-yl)sulfanylbutyl]-3,5-dimethoxybenzamide
CID 3892183
2-[1-(4-methylphenyl)-4,5-diphenylimidazol-2-yl]sulfanylacetic acid
CID 3472388
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-2-ethylhexanamide
CID 3880800
diethyl 2-(1,4,5-triphenylimidazol-2-yl)sulfanylpropanedioate
CID 134066845
N-(4-methoxyphenyl)-2-(1,4,5-triphenylimidazol-2-yl)sulfanylacetamide
CID 3801507
3,5-dimethoxy-N-[2-(1-methyl-4,5-diphenylimidazol-2-yl)sulfanylethyl]benzamide
CID 5034353

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide (CID 42657918) is 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide is CC(C)(C)c1ccc(C(=O)NCCCSc2nc(-c3ccccc3)c(-c3ccccc3)n2-c2ccccc2)cc1.
What is the InChIKey of 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide?
The InChIKey is CINJAEQSGUIKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3OS/c1-35(2,3)29-22-20-28(21-23-29)33(39)36-24-13-25-40-34-37-31(26-14-7-4-8-15-26)32(27-16-9-5-10-17-27)38(34)30-18-11-6-12-19-30/h4-12,14-23H,13,24-25H2,1-3H3,(H,36,39).
What are the key properties of 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide?
4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide has a molecular weight of 545.75 g/mol, XLogP of 8.42, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-(1,4,5-triphenylimidazol-2-yl)sulfanylpropyl]benzamide is sourced from PubChem (CID 42657918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).