1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

C24H25N3O6 — CID 41167121

About 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide

1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (PubChem CID 41167121) has the molecular formula C24H25N3O6 and a molecular weight of 451.48 g/mol. Its IUPAC name is 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• PubChem CID: 41167121
• Molecular Formula: C24H25N3O6
• Molecular Weight: 451.48 g/mol
• Exact Mass: 451.17
• IUPAC Name: 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide
• SMILES: CC(=O)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)Oc2ccccc21
• InChI: InChI=1S/C24H25N3O6/c1-15(28)27-13-22(33-19-5-3-2-4-18(19)27)24(30)26-10-8-16(9-11-26)23(29)25-17-6-7-20-21(12-17)32-14-31-20/h2-7,12,16,22H,8-11,13-14H2,1H3,(H,25,29)/t22-/m0/s1
• InChIKey: KBWIFKVZVJJIBY-QFIPXVFZSA-N
• XLogP: 2.41
• TPSA: 97.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.48
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The IUPAC name of 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide (CID 41167121) is 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide.

What is the SMILES notation for 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The canonical SMILES for 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is CC(=O)N1C[C@@H](C(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)Oc2ccccc21.

What is the InChIKey of 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

The InChIKey is KBWIFKVZVJJIBY-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H25N3O6/c1-15(28)27-13-22(33-19-5-3-2-4-18(19)27)24(30)26-10-8-16(9-11-26)23(29)25-17-6-7-20-21(12-17)32-14-31-20/h2-7,12,16,22H,8-11,13-14H2,1H3,(H,25,29)/t22-/m0/s1.

What are the key properties of 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide?

1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide has a molecular weight of 451.48 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl]-N-(1,3-benzodioxol-5-yl)piperidine-4-carboxamide is sourced from PubChem (CID 41167121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).