2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde

C23H28ClN3O3S — CID 163367609

About 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde

2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde (PubChem CID 163367609) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde
• PubChem CID: 163367609
• Molecular Formula: C23H28ClN3O3S
• Molecular Weight: 462.02 g/mol
• Exact Mass: 461.15
• IUPAC Name: 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde
• SMILES: CC(C)CSc1ccc(C=O)o1.CNC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2
• InChI: InChI=1S/C14H16ClN3O.C9H12O2S/c1-16-10-5-14(6-10)7-18(8-14)13-17-11-4-9(15)2-3-12(11)19-13;1-7(2)6-12-9-4-3-8(5-10)11-9/h2-4,10,16H,5-8H2,1H3;3-5,7H,6H2,1-2H3
• InChIKey: VLDQZEILFKHEPM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.02
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde?

The IUPAC name of 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde (CID 163367609) is 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde.

What is the SMILES notation for 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde?

The canonical SMILES for 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde is CC(C)CSc1ccc(C=O)o1.CNC1CC2(C1)CN(c1nc3cc(Cl)ccc3o1)C2.

What is the InChIKey of 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde?

The InChIKey is VLDQZEILFKHEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O.C9H12O2S/c1-16-10-5-14(6-10)7-18(8-14)13-17-11-4-9(15)2-3-12(11)19-13;1-7(2)6-12-9-4-3-8(5-10)11-9/h2-4,10,16H,5-8H2,1H3;3-5,7H,6H2,1-2H3.

What are the key properties of 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde?

2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde has a molecular weight of 462.02 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chloro-1,3-benzoxazol-2-yl)-N-methyl-2-azaspiro[3.3]heptan-6-amine;5-(2-methylpropylsulfanyl)furan-2-carbaldehyde is sourced from PubChem (CID 163367609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).