3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide

C28H26N4O3S — CID 46335268

IUPAC3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)cc3)c2)c1
InChIInChI=1S/C28H26N4O3S/c1-19-9-11-21(12-10-19)17-30-27(35)23-6-4-8-25(16-23)32-14-13-29-28(32)36-18-26(34)31-24-7-3-5-22(15-24)20(2)33/h3-16H,17-18H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyJRFMARWZDSBBAL-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.04
Rot. Bonds9

About 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide

3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide (PubChem CID 46335268) has the molecular formula C28H26N4O3S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
PubChem CID46335268
Molecular FormulaC28H26N4O3S
Molecular Weight498.61 g/mol
Exact Mass498.17
IUPAC Name3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)cc3)c2)c1
InChIInChI=1S/C28H26N4O3S/c1-19-9-11-21(12-10-19)17-30-27(35)23-6-4-8-25(16-23)32-14-13-29-28(32)36-18-26(34)31-24-7-3-5-22(15-24)20(2)33/h3-16H,17-18H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyJRFMARWZDSBBAL-UHFFFAOYSA-N
XLogP5.04
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 50789254
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 53082274
N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53043426
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227
3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789227
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789243
N-ethyl-3-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 9200888
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-fluorophenyl)acetamide
CID 4055089
N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
CID 50789137

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide?
The IUPAC name of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide (CID 46335268) is 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide?
The canonical SMILES for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide is CC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccc(C)cc3)c2)c1.
What is the InChIKey of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide?
The InChIKey is JRFMARWZDSBBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3S/c1-19-9-11-21(12-10-19)17-30-27(35)23-6-4-8-25(16-23)32-14-13-29-28(32)36-18-26(34)31-24-7-3-5-22(15-24)20(2)33/h3-16H,17-18H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide?
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide has a molecular weight of 498.61 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide is sourced from PubChem (CID 46335268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).