7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

C26H32N4O6S — CID 46288697

About 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one

7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 46288697) has the molecular formula C26H32N4O6S and a molecular weight of 528.63 g/mol. Its IUPAC name is 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 46288697
• Molecular Formula: C26H32N4O6S
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.20
• IUPAC Name: 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)CO5)CC3)CC2)cc1
• InChI: InChI=1S/C26H32N4O6S/c1-18-15-22-23(36-17-25(31)27-22)16-24(18)37(33,34)30-9-7-19(8-10-30)26(32)29-13-11-28(12-14-29)20-3-5-21(35-2)6-4-20/h3-6,15-16,19H,7-14,17H2,1-2H3,(H,27,31)
• InChIKey: JCYVCGNTLNUVSV-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one (CID 46288697) is 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cc5c(cc4C)NC(=O)CO5)CC3)CC2)cc1.

What is the InChIKey of 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?

The InChIKey is JCYVCGNTLNUVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O6S/c1-18-15-22-23(36-17-25(31)27-22)16-24(18)37(33,34)30-9-7-19(8-10-30)26(32)29-13-11-28(12-14-29)20-3-5-21(35-2)6-4-20/h3-6,15-16,19H,7-14,17H2,1-2H3,(H,27,31).

What are the key properties of 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one?

7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 528.63 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 46288697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).