N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

C30H31ClN4O2S — CID 71726980

About N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide

N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (PubChem CID 71726980) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• PubChem CID: 71726980
• Molecular Formula: C30H31ClN4O2S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.19
• IUPAC Name: N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
• SMILES: CC(=O)Nc1cccc(C2CCN(CCCn3nc(Sc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1
• InChI: InChI=1S/C30H31ClN4O2S/c1-21(36)32-25-7-4-6-23(20-25)22-14-18-34(19-15-22)16-5-17-35-30(37)28-9-3-2-8-27(28)29(33-35)38-26-12-10-24(31)11-13-26/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,32,36)
• InChIKey: FLZKAMAAWRSZCP-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The IUPAC name of N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide (CID 71726980) is N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide.

What is the SMILES notation for N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The canonical SMILES for N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is CC(=O)Nc1cccc(C2CCN(CCCn3nc(Sc4ccc(Cl)cc4)c4ccccc4c3=O)CC2)c1.

What is the InChIKey of N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

The InChIKey is FLZKAMAAWRSZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-21(36)32-25-7-4-6-23(20-25)22-14-18-34(19-15-22)16-5-17-35-30(37)28-9-3-2-8-27(28)29(33-35)38-26-12-10-24(31)11-13-26/h2-4,6-13,20,22H,5,14-19H2,1H3,(H,32,36).

What are the key properties of N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide?

N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide has a molecular weight of 547.12 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-[4-(4-chlorophenyl)sulfanyl-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 71726980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).