N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

C22H24N4O4S — CID 27443481

IUPACN-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-19-9-7-17(8-10-19)25-21(29)15-31-22-24-12-18(14-27)26(22)13-20(28)23-11-16-5-3-2-4-6-16/h2-10,12,27H,11,13-15H2,1H3,(H,23,28)(H,25,29)
InChIKeyNRJCALDHWCVIRV-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.43
Rot. Bonds10

About N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (PubChem CID 27443481) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
PubChem CID27443481
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC NameN-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESCOc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C22H24N4O4S/c1-30-19-9-7-17(8-10-19)25-21(29)15-31-22-24-12-18(14-27)26(22)13-20(28)23-11-16-5-3-2-4-6-16/h2-10,12,27H,11,13-15H2,1H3,(H,23,28)(H,25,29)
InChIKeyNRJCALDHWCVIRV-UHFFFAOYSA-N
XLogP2.43
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-prop-2-enylacetamide
CID 41342100
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
N-benzyl-2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342301
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 41342372
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
N-benzyl-2-[5-(hydroxymethyl)-2-(2-phenylethylsulfanyl)imidazol-1-yl]acetamide
CID 27558238
N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (CID 27443481) is N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is COc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The InChIKey is NRJCALDHWCVIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-30-19-9-7-17(8-10-19)25-21(29)15-31-22-24-12-18(14-27)26(22)13-20(28)23-11-16-5-3-2-4-6-16/h2-10,12,27H,11,13-15H2,1H3,(H,23,28)(H,25,29).
What are the key properties of N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.43, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is sourced from PubChem (CID 27443481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).