N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

C21H21ClN4O3S — CID 27558412

IUPACN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESO=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(Cl)c1)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-16-7-4-8-17(9-16)25-20(29)14-30-21-24-11-18(13-27)26(21)12-19(28)23-10-15-5-2-1-3-6-15/h1-9,11,27H,10,12-14H2,(H,23,28)(H,25,29)
InChIKeyMHIBVRILGWSCJJ-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.08
Rot. Bonds9

About N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 27558412) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
PubChem CID27558412
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC NameN-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
SMILESO=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(Cl)c1)NCc1ccccc1
InChIInChI=1S/C21H21ClN4O3S/c22-16-7-4-8-17(9-16)25-20(29)14-30-21-24-11-18(13-27)26(21)12-19(28)23-10-15-5-2-1-3-6-15/h1-9,11,27H,10,12-14H2,(H,23,28)(H,25,29)
InChIKeyMHIBVRILGWSCJJ-UHFFFAOYSA-N
XLogP3.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[5-(hydroxymethyl)-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27542659
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576
2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
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
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-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342396
N-benzyl-2-[5-(hydroxymethyl)-2-(2-phenylethylsulfanyl)imidazol-1-yl]acetamide
CID 27558238
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
N-benzyl-2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342301
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The IUPAC name of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (CID 27558412) is N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The canonical SMILES for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is O=C(Cn1c(CO)cnc1SCC(=O)Nc1cccc(Cl)c1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
The InChIKey is MHIBVRILGWSCJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-16-7-4-8-17(9-16)25-20(29)14-30-21-24-11-18(13-27)26(21)12-19(28)23-10-15-5-2-1-3-6-15/h1-9,11,27H,10,12-14H2,(H,23,28)(H,25,29).
What are the key properties of N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide has a molecular weight of 444.94 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 27558412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).