4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one

C29H37N3O5S — CID 98209013

About 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one

4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one (PubChem CID 98209013) has the molecular formula C29H37N3O5S and a molecular weight of 539.70 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
• PubChem CID: 98209013
• Molecular Formula: C29H37N3O5S
• Molecular Weight: 539.70 g/mol
• Exact Mass: 539.25
• IUPAC Name: 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one
• SMILES: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCC(Cc4ccccc4)CC2)C(=O)CO3)C1
• InChI: InChI=1S/C29H37N3O5S/c1-21-14-22(2)18-31(17-21)38(35,36)25-8-9-27-26(16-25)32(29(34)20-37-27)19-28(33)30-12-10-24(11-13-30)15-23-6-4-3-5-7-23/h3-9,16,21-22,24H,10-15,17-20H2,1-2H3/t21-,22-/m0/s1
• InChIKey: FAQQQEKYEMDXTJ-VXKWHMMOSA-N
• XLogP: 3.56
• TPSA: 87.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one?

The IUPAC name of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one (CID 98209013) is 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one?

The canonical SMILES for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)N2CCC(Cc4ccccc4)CC2)C(=O)CO3)C1.

What is the InChIKey of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one?

The InChIKey is FAQQQEKYEMDXTJ-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H37N3O5S/c1-21-14-22(2)18-31(17-21)38(35,36)25-8-9-27-26(16-25)32(29(34)20-37-27)19-28(33)30-12-10-24(11-13-30)15-23-6-4-3-5-7-23/h3-9,16,21-22,24H,10-15,17-20H2,1-2H3/t21-,22-/m0/s1.

What are the key properties of 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one?

4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one has a molecular weight of 539.70 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 98209013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).