N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

C22H23ClN4O3S — CID 27536576

About N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 27536576) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
• PubChem CID: 27536576
• Molecular Formula: C22H23ClN4O3S
• Molecular Weight: 458.97 g/mol
• Exact Mass: 458.12
• IUPAC Name: N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
• SMILES: Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1Cl
• InChI: InChI=1S/C22H23ClN4O3S/c1-15-7-8-17(9-19(15)23)26-21(30)14-31-22-25-11-18(13-28)27(22)12-20(29)24-10-16-5-3-2-4-6-16/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30)
• InChIKey: LQLZXRGAWKDMIU-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.97
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The IUPAC name of N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (CID 27536576) is N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The canonical SMILES for N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is Cc1ccc(NC(=O)CSc2ncc(CO)n2CC(=O)NCc2ccccc2)cc1Cl.

What is the InChIKey of N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The InChIKey is LQLZXRGAWKDMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-15-7-8-17(9-19(15)23)26-21(30)14-31-22-25-11-18(13-28)27(22)12-20(29)24-10-16-5-3-2-4-6-16/h2-9,11,28H,10,12-14H2,1H3,(H,24,29)(H,26,30).

What are the key properties of N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-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-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 27536576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).