N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

C27H26N4O2S — CID 53082231

IUPACN-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O2S/c1-20-7-9-22(10-8-20)17-29-25(32)19-34-27-28-15-16-31(27)24-13-11-23(12-14-24)26(33)30-18-21-5-3-2-4-6-21/h2-16H,17-19H2,1H3,(H,29,32)(H,30,33)
InChIKeyJEUIRADUAVBSOM-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.52
Rot. Bonds9

About N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide

N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (PubChem CID 53082231) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.

Molecular Properties

Compound NameN-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
PubChem CID53082231
Molecular FormulaC27H26N4O2S
Molecular Weight470.60 g/mol
Exact Mass470.18
IUPAC NameN-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
SMILESCc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H26N4O2S/c1-20-7-9-22(10-8-20)17-29-25(32)19-34-27-28-15-16-31(27)24-13-11-23(12-14-24)26(33)30-18-21-5-3-2-4-6-21/h2-16H,17-19H2,1H3,(H,29,32)(H,30,33)
InChIKeyJEUIRADUAVBSOM-UHFFFAOYSA-N
XLogP4.52
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082361
N-[(5-methylfuran-2-yl)methyl]-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082336
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-(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
3-[2-[2-(3-acetylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]benzamide
CID 46335268
N-(benzylcarbamoyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylacetamide
CID 30801985
4-[2-[2-(tert-butylamino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(2-fluorophenyl)methyl]benzamide
CID 53082302
2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(pyridin-4-ylmethyl)acetamide
CID 18161956
2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 4166755
N-(furan-2-ylmethyl)-4-[2-[2-(2-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]benzamide
CID 53082366

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The IUPAC name of N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide (CID 53082231) is N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide.
What is the SMILES notation for N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The canonical SMILES for N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is Cc1ccc(CNC(=O)CSc2nccn2-c2ccc(C(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
The InChIKey is JEUIRADUAVBSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c1-20-7-9-22(10-8-20)17-29-25(32)19-34-27-28-15-16-31(27)24-13-11-23(12-14-24)26(33)30-18-21-5-3-2-4-6-21/h2-16H,17-19H2,1H3,(H,29,32)(H,30,33).
What are the key properties of N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide?
N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide has a molecular weight of 470.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]benzamide is sourced from PubChem (CID 53082231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).