N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

C29H38N4O5S — CID 98209043

About N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 98209043) has the molecular formula C29H38N4O5S and a molecular weight of 554.71 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• PubChem CID: 98209043
• Molecular Formula: C29H38N4O5S
• Molecular Weight: 554.71 g/mol
• Exact Mass: 554.26
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
• SMILES: C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)CO3)C1
• InChI: InChI=1S/C29H38N4O5S/c1-21-14-22(2)17-32(16-21)39(36,37)25-8-9-27-26(15-25)33(29(35)20-38-27)19-28(34)30-24-10-12-31(13-11-24)18-23-6-4-3-5-7-23/h3-9,15,21-22,24H,10-14,16-20H2,1-2H3,(H,30,34)/t21-,22-/m0/s1
• InChIKey: IVRFIWARVFXZCT-VXKWHMMOSA-N
• XLogP: 2.86
• TPSA: 99.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.71
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 98209043) is N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide.

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

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC2CCN(Cc4ccccc4)CC2)C(=O)CO3)C1.

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

The InChIKey is IVRFIWARVFXZCT-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H38N4O5S/c1-21-14-22(2)17-32(16-21)39(36,37)25-8-9-27-26(15-25)33(29(35)20-38-27)19-28(34)30-24-10-12-31(13-11-24)18-23-6-4-3-5-7-23/h3-9,15,21-22,24H,10-14,16-20H2,1-2H3,(H,30,34)/t21-,22-/m0/s1.

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

N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 554.71 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-2-[6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 98209043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).