N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

C26H24N4O2S2 — CID 53082227

IUPACN-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCSc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C26H24N4O2S2/c1-33-23-9-5-8-21(16-23)29-24(31)18-34-26-27-14-15-30(26)22-12-10-20(11-13-22)25(32)28-17-19-6-3-2-4-7-19/h2-16H,17-18H2,1H3,(H,28,32)(H,29,31)
InChIKeyPMGCGXRPBHINPW-UHFFFAOYSA-N
MW488.64 g/mol
LogP5.26
Rot. Bonds9

About N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 53082227) has the molecular formula C26H24N4O2S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID53082227
Molecular FormulaC26H24N4O2S2
Molecular Weight488.64 g/mol
Exact Mass488.13
IUPAC NameN-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCSc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c1
InChIInChI=1S/C26H24N4O2S2/c1-33-23-9-5-8-21(16-23)29-24(31)18-34-26-27-14-15-30(26)22-12-10-20(11-13-22)25(32)28-17-19-6-3-2-4-7-19/h2-16H,17-18H2,1H3,(H,28,32)(H,29,31)
InChIKeyPMGCGXRPBHINPW-UHFFFAOYSA-N
XLogP5.26
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
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
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
N-cyclopropyl-3-[[2-(1-phenylimidazol-2-yl)sulfanylacetyl]amino]benzamide
CID 25475114
2-[1-(4-fluorophenyl)imidazol-2-yl]sulfanyl-N-(3-methoxyphenyl)acetamide
CID 4049491
4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(furan-2-ylmethyl)benzamide
CID 53082382
4-[2-[2-(4-cyanoanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082300
N-(3-chlorophenyl)-2-[1-(3-chlorophenyl)imidazol-2-yl]sulfanylacetamide
CID 4061693
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082302
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 50789254

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (CID 53082227) is N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is CSc1cccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)c1.
What is the InChIKey of N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is PMGCGXRPBHINPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S2/c1-33-23-9-5-8-21(16-23)29-24(31)18-34-26-27-14-15-30(26)22-12-10-20(11-13-22)25(32)28-17-19-6-3-2-4-7-19/h2-16H,17-18H2,1H3,(H,28,32)(H,29,31).
What are the key properties of N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 488.64 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 53082227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).