N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

C22H23ClN4O3S — CID 27542659

IUPACN-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESCc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-15-3-2-4-18(9-15)26-21(30)14-31-22-25-11-19(13-28)27(22)12-20(29)24-10-16-5-7-17(23)8-6-16/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30)
InChIKeyNEDZWWILASGFSJ-UHFFFAOYSA-N
MW458.97 g/mol
LogP3.38
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (PubChem CID 27542659) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
PubChem CID27542659
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
SMILESCc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1
InChIInChI=1S/C22H23ClN4O3S/c1-15-3-2-4-18(9-15)26-21(30)14-31-22-25-11-19(13-28)27(22)12-20(29)24-10-16-5-7-17(23)8-6-16/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30)
InChIKeyNEDZWWILASGFSJ-UHFFFAOYSA-N
XLogP3.38
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139
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-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
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
N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342396
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
2-[5-(hydroxymethyl)-2-[2-(4-nitroanilino)-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342338
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41342035
2-[2-[2-(3-acetamidoanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571164

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide (CID 27542659) is N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is Cc1cccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccc(Cl)cc2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
The InChIKey is NEDZWWILASGFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-15-3-2-4-18(9-15)26-21(30)14-31-22-25-11-19(13-28)27(22)12-20(29)24-10-16-5-7-17(23)8-6-16/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide has a molecular weight of 458.97 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide is sourced from PubChem (CID 27542659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).