3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide

C25H22N4O3S2 — CID 50789254

IUPAC3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c1
InChIInChI=1S/C25H22N4O3S2/c1-17(30)18-5-2-7-20(13-18)28-23(31)16-34-25-26-10-11-29(25)21-8-3-6-19(14-21)24(32)27-15-22-9-4-12-33-22/h2-14H,15-16H2,1H3,(H,27,32)(H,28,31)
InChIKeyARNILBCVMSLPRI-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.80
Rot. Bonds9

About 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide

3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 50789254) has the molecular formula C25H22N4O3S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID50789254
Molecular FormulaC25H22N4O3S2
Molecular Weight490.61 g/mol
Exact Mass490.11
IUPAC Name3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
SMILESCC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c1
InChIInChI=1S/C25H22N4O3S2/c1-17(30)18-5-2-7-20(13-18)28-23(31)16-34-25-26-10-11-29(25)21-8-3-6-19(14-21)24(32)27-15-22-9-4-12-33-22/h2-14H,15-16H2,1H3,(H,27,32)(H,28,31)
InChIKeyARNILBCVMSLPRI-UHFFFAOYSA-N
XLogP4.80
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 25406211
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
3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789227
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227
N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
CID 50789137
5-[[2-[1-(3-methoxyphenyl)imidazol-2-yl]sulfanylacetyl]amino]benzene-1,3-dicarboxamide
CID 39908176
3-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 50789150
2-(1-ethylimidazol-2-yl)sulfanyl-N-(thiophen-2-ylmethylcarbamoyl)acetamide
CID 25416397

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide (CID 50789254) is 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide is CC(=O)c1cccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3cccs3)c2)c1.
What is the InChIKey of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is ARNILBCVMSLPRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3S2/c1-17(30)18-5-2-7-20(13-18)28-23(31)16-34-25-26-10-11-29(25)21-8-3-6-19(14-21)24(32)27-15-22-9-4-12-33-22/h2-14H,15-16H2,1H3,(H,27,32)(H,28,31).
What are the key properties of 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide?
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 490.61 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 50789254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).