N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

C26H23ClN4O2S — CID 53043426

IUPACN-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-18-2-10-22(11-3-18)30-24(32)17-34-26-28-14-15-31(26)23-12-6-20(7-13-23)25(33)29-16-19-4-8-21(27)9-5-19/h2-15H,16-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyUFYLNHFXYKLXFW-UHFFFAOYSA-N
MW491.02 g/mol
LogP5.49
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 53043426) has the molecular formula C26H23ClN4O2S and a molecular weight of 491.02 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID53043426
Molecular FormulaC26H23ClN4O2S
Molecular Weight491.02 g/mol
Exact Mass490.12
IUPAC NameN-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C26H23ClN4O2S/c1-18-2-10-22(11-3-18)30-24(32)17-34-26-28-14-15-31(26)23-12-6-20(7-13-23)25(33)29-16-19-4-8-21(27)9-5-19/h2-15H,16-17H2,1H3,(H,29,33)(H,30,32)
InChIKeyUFYLNHFXYKLXFW-UHFFFAOYSA-N
XLogP5.49
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.02
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 53082274
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082231
N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
2-[1-(4-chlorophenyl)imidazol-2-yl]sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 3683998
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
2-[1-(4-methoxyphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 4120310
N-benzyl-4-[2-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082227
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53082289
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
4-chloro-N-[[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2197584

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (CID 53043426) is N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is Cc1ccc(NC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is UFYLNHFXYKLXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O2S/c1-18-2-10-22(11-3-18)30-24(32)17-34-26-28-14-15-31(26)23-12-6-20(7-13-23)25(33)29-16-19-4-8-21(27)9-5-19/h2-15H,16-17H2,1H3,(H,29,33)(H,30,32).
What are the key properties of N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 491.02 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-4-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 53043426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).