N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

C23H23ClN4O5S — CID 41342396

About N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide

N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide (PubChem CID 41342396) has the molecular formula C23H23ClN4O5S and a molecular weight of 502.98 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
• PubChem CID: 41342396
• Molecular Formula: C23H23ClN4O5S
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.11
• IUPAC Name: N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
• SMILES: O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C23H23ClN4O5S/c24-16-3-1-15(2-4-16)10-25-21(30)12-28-18(13-29)11-26-23(28)34-14-22(31)27-17-5-6-19-20(9-17)33-8-7-32-19/h1-6,9,11,29H,7-8,10,12-14H2,(H,25,30)(H,27,31)
• InChIKey: XKWGPQQBRHEKHG-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 114.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The IUPAC name of 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) is N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide.

What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is O=C(Cn1c(CO)cnc1SCC(=O)Nc1ccc2c(c1)OCCO2)NCc1ccc(Cl)cc1.

What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

The InChIKey is XKWGPQQBRHEKHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O5S/c24-16-3-1-15(2-4-16)10-25-21(30)12-28-18(13-29)11-26-23(28)34-14-22(31)27-17-5-6-19-20(9-17)33-8-7-32-19/h1-6,9,11,29H,7-8,10,12-14H2,(H,25,30)(H,27,31).

What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide?

N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide has a molecular weight of 502.98 g/mol, XLogP of 2.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-chlorophenyl)methyl]-2-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide is sourced from PubChem (CID 41342396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).