N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

C27H29N5O4 — CID 121108041

About N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (PubChem CID 121108041) has the molecular formula C27H29N5O4 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

Molecular Properties

• Compound Name: N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
• PubChem CID: 121108041
• Molecular Formula: C27H29N5O4
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.22
• IUPAC Name: N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide
• SMILES: O=C(NCC1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2
• InChI: InChI=1S/C27H29N5O4/c33-23-8-7-19-15-20(14-18-4-3-11-32(23)24(18)19)29-26(35)25(34)28-16-17-9-12-31(13-10-17)27-30-21-5-1-2-6-22(21)36-27/h1-2,5-6,14-15,17H,3-4,7-13,16H2,(H,28,34)(H,29,35)
• InChIKey: KNNONDVMUKURBC-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 107.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The IUPAC name of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide (CID 121108041) is N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide.

What is the SMILES notation for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The canonical SMILES for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is O=C(NCC1CCN(c2nc3ccccc3o2)CC1)C(=O)Nc1cc2c3c(c1)CCC(=O)N3CCC2.

What is the InChIKey of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

The InChIKey is KNNONDVMUKURBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4/c33-23-8-7-19-15-20(14-18-4-3-11-32(23)24(18)19)29-26(35)25(34)28-16-17-9-12-31(13-10-17)27-30-21-5-1-2-6-22(21)36-27/h1-2,5-6,14-15,17H,3-4,7-13,16H2,(H,28,34)(H,29,35).

What are the key properties of N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide?

N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide has a molecular weight of 487.56 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-N'-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)oxamide is sourced from PubChem (CID 121108041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).