[3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate

C30H34N2O3S — CID 143894030

About [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate

[3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate (PubChem CID 143894030) has the molecular formula C30H34N2O3S and a molecular weight of 502.68 g/mol. Its IUPAC name is [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

Molecular Properties

• Compound Name: [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• PubChem CID: 143894030
• Molecular Formula: C30H34N2O3S
• Molecular Weight: 502.68 g/mol
• Exact Mass: 502.23
• IUPAC Name: [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate
• SMILES: C#CC1CC(OC(=O)C2(c3cccs3)CCCCCC2)C1CCNCc1cc(-c2ccccc2)no1
• InChI: InChI=1S/C30H34N2O3S/c1-2-22-19-27(34-29(33)30(28-13-10-18-36-28)15-8-3-4-9-16-30)25(22)14-17-31-21-24-20-26(32-35-24)23-11-6-5-7-12-23/h1,5-7,10-13,18,20,22,25,27,31H,3-4,8-9,14-17,19,21H2
• InChIKey: FXNMEMOUQBANDB-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.68
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The IUPAC name of [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate (CID 143894030) is [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate.

What is the SMILES notation for [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The canonical SMILES for [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate is C#CC1CC(OC(=O)C2(c3cccs3)CCCCCC2)C1CCNCc1cc(-c2ccccc2)no1.

What is the InChIKey of [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

The InChIKey is FXNMEMOUQBANDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O3S/c1-2-22-19-27(34-29(33)30(28-13-10-18-36-28)15-8-3-4-9-16-30)25(22)14-17-31-21-24-20-26(32-35-24)23-11-6-5-7-12-23/h1,5-7,10-13,18,20,22,25,27,31H,3-4,8-9,14-17,19,21H2.

What are the key properties of [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate?

[3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate has a molecular weight of 502.68 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-ethynyl-2-[2-[(3-phenyl-1,2-oxazol-5-yl)methylamino]ethyl]cyclobutyl] 1-thiophen-2-ylcycloheptane-1-carboxylate is sourced from PubChem (CID 143894030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).