2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

C24H28N4O3S — CID 41342347

IUPAC2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-3-7-19(8-4-17)11-25-22(30)14-28-21(15-29)13-27-24(28)32-16-23(31)26-12-20-9-5-18(2)6-10-20/h3-10,13,29H,11-12,14-16H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyBRJGHISTMMNWCQ-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.72
Rot. Bonds10

About 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 41342347) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID41342347
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC Name2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1
InChIInChI=1S/C24H28N4O3S/c1-17-3-7-19(8-4-17)11-25-22(30)14-28-21(15-29)13-27-24(28)32-16-23(31)26-12-20-9-5-18(2)6-10-20/h3-10,13,29H,11-12,14-16H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyBRJGHISTMMNWCQ-UHFFFAOYSA-N
XLogP2.72
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 41342173
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
N-[(4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576217
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41342372
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27542659
N-benzyl-2-[5-(hydroxymethyl)-2-(2-phenylethylsulfanyl)imidazol-1-yl]acetamide
CID 27558238
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-chlorophenyl)methyl]acetamide
CID 41342419
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576

Frequently Asked Questions

What is the IUPAC name of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 41342347) is 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is BRJGHISTMMNWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-17-3-7-19(8-4-17)11-25-22(30)14-28-21(15-29)13-27-24(28)32-16-23(31)26-12-20-9-5-18(2)6-10-20/h3-10,13,29H,11-12,14-16H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 452.58 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 41342347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).