1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

C25H35ClN4O2 — CID 126634557

About 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 126634557) has the molecular formula C25H35ClN4O2 and a molecular weight of 459.03 g/mol. Its IUPAC name is 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
• PubChem CID: 126634557
• Molecular Formula: C25H35ClN4O2
• Molecular Weight: 459.03 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
• SMILES: Cc1oc(C2=CC(Cl)=CCC=C2)nc1CN1CCCC(C(=O)NCCCN2CCCC2)C1
• InChI: InChI=1S/C25H35ClN4O2/c1-19-23(28-25(32-19)20-8-2-3-10-22(26)16-20)18-30-14-6-9-21(17-30)24(31)27-11-7-15-29-12-4-5-13-29/h2,8,10,16,21H,3-7,9,11-15,17-18H2,1H3,(H,27,31)
• InChIKey: ZTBVCJJCDHVPQE-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 61.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.03
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?

The IUPAC name of 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (CID 126634557) is 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.

What is the SMILES notation for 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?

The canonical SMILES for 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is Cc1oc(C2=CC(Cl)=CCC=C2)nc1CN1CCCC(C(=O)NCCCN2CCCC2)C1.

What is the InChIKey of 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?

The InChIKey is ZTBVCJJCDHVPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN4O2/c1-19-23(28-25(32-19)20-8-2-3-10-22(26)16-20)18-30-14-6-9-21(17-30)24(31)27-11-7-15-29-12-4-5-13-29/h2,8,10,16,21H,3-7,9,11-15,17-18H2,1H3,(H,27,31).

What are the key properties of 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?

1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 459.03 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-(3-chlorocyclohepta-1,3,6-trien-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 126634557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).