3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide

C25H24N4O3S — CID 50789227

IUPAC3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1
InChIInChI=1S/C25H24N4O3S/c1-17-8-9-22(18(2)13-17)28-23(30)16-33-25-26-10-11-29(25)20-6-3-5-19(14-20)24(31)27-15-21-7-4-12-32-21/h3-14H,15-16H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBMOJJFHGBVMBSE-UHFFFAOYSA-N
MW460.56 g/mol
LogP4.74
Rot. Bonds8

About 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide

3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide (PubChem CID 50789227) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
PubChem CID50789227
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC Name3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1
InChIInChI=1S/C25H24N4O3S/c1-17-8-9-22(18(2)13-17)28-23(30)16-33-25-26-10-11-29(25)20-6-3-5-19(14-20)24(31)27-15-21-7-4-12-32-21/h3-14H,15-16H2,1-2H3,(H,27,31)(H,28,30)
InChIKeyBMOJJFHGBVMBSE-UHFFFAOYSA-N
XLogP4.74
TPSA89.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 50789243
N-(furan-2-ylmethyl)-4-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082366
2-N-(2,4-dimethylphenyl)-4-N-(furan-2-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085064
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
N-[(5-methylfuran-2-yl)methyl]-3-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylimidazol-1-yl]benzamide
CID 50789137
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 53082382
3-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 50789150
N-(2,3-dimethylphenyl)-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 3253704
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 50789254
N-(2-bromo-4-methylphenyl)-2-[1-(3-fluorophenyl)imidazol-2-yl]sulfanylacetamide
CID 30063099
N-(furan-2-ylmethyl)-3-methylbenzamide
CID 796307
N-[[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 126063113

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide (CID 50789227) is 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide is Cc1ccc(NC(=O)CSc2nccn2-c2cccc(C(=O)NCc3ccco3)c2)c(C)c1.
What is the InChIKey of 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is BMOJJFHGBVMBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c1-17-8-9-22(18(2)13-17)28-23(30)16-33-25-26-10-11-29(25)20-6-3-5-19(14-20)24(31)27-15-21-7-4-12-32-21/h3-14H,15-16H2,1-2H3,(H,27,31)(H,28,30).
What are the key properties of 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide?
3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 460.56 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 50789227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).