N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide

C24H29N3O3 — CID 166418852

About N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide

N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide (PubChem CID 166418852) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
• PubChem CID: 166418852
• Molecular Formula: C24H29N3O3
• Molecular Weight: 407.51 g/mol
• Exact Mass: 407.22
• IUPAC Name: N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide
• SMILES: C=CC(=O)NCC1(c2ccccc2)CCN(C(=O)c2noc3c2CCCCC3)CC1
• InChI: InChI=1S/C24H29N3O3/c1-2-21(28)25-17-24(18-9-5-3-6-10-18)13-15-27(16-14-24)23(29)22-19-11-7-4-8-12-20(19)30-26-22/h2-3,5-6,9-10H,1,4,7-8,11-17H2,(H,25,28)
• InChIKey: MLTCKZOEXWTBOE-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 75.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?

The IUPAC name of N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide (CID 166418852) is N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide.

What is the SMILES notation for N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?

The canonical SMILES for N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide is C=CC(=O)NCC1(c2ccccc2)CCN(C(=O)c2noc3c2CCCCC3)CC1.

What is the InChIKey of N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?

The InChIKey is MLTCKZOEXWTBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-2-21(28)25-17-24(18-9-5-3-6-10-18)13-15-27(16-14-24)23(29)22-19-11-7-4-8-12-20(19)30-26-22/h2-3,5-6,9-10H,1,4,7-8,11-17H2,(H,25,28).

What are the key properties of N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide?

N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide has a molecular weight of 407.51 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-phenyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carbonyl)piperidin-4-yl]methyl]prop-2-enamide is sourced from PubChem (CID 166418852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).