1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone

C25H30Cl2N6O3S — CID 157268008

About 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone

1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone (PubChem CID 157268008) has the molecular formula C25H30Cl2N6O3S and a molecular weight of 565.53 g/mol. Its IUPAC name is 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone.

Molecular Properties

• Compound Name: 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone
• PubChem CID: 157268008
• Molecular Formula: C25H30Cl2N6O3S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone
• SMILES: CS(=O)(=O)CC(=O)c1cc(CN(CCc2ccc(Cl)cc2)C2CCN(c3n[nH]c(N)n3)CC2)ccc1Cl
• InChI: InChI=1S/C25H30Cl2N6O3S/c1-37(35,36)16-23(34)21-14-18(4-7-22(21)27)15-33(11-8-17-2-5-19(26)6-3-17)20-9-12-32(13-10-20)25-29-24(28)30-31-25/h2-7,14,20H,8-13,15-16H2,1H3,(H3,28,29,30,31)
• InChIKey: XTSWILFFXKMFLA-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 125.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone?

The IUPAC name of 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone (CID 157268008) is 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone.

What is the SMILES notation for 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone?

The canonical SMILES for 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone is CS(=O)(=O)CC(=O)c1cc(CN(CCc2ccc(Cl)cc2)C2CCN(c3n[nH]c(N)n3)CC2)ccc1Cl.

What is the InChIKey of 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone?

The InChIKey is XTSWILFFXKMFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N6O3S/c1-37(35,36)16-23(34)21-14-18(4-7-22(21)27)15-33(11-8-17-2-5-19(26)6-3-17)20-9-12-32(13-10-20)25-29-24(28)30-31-25/h2-7,14,20H,8-13,15-16H2,1H3,(H3,28,29,30,31).

What are the key properties of 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone?

1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone has a molecular weight of 565.53 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]methyl]-2-chlorophenyl]-2-methylsulfonylethanone is sourced from PubChem (CID 157268008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).