N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide

C23H25ClN2O4S — CID 163379229

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide (PubChem CID 163379229) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
• PubChem CID: 163379229
• Molecular Formula: C23H25ClN2O4S
• Molecular Weight: 460.98 g/mol
• Exact Mass: 460.12
• IUPAC Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide
• SMILES: CC(C)CS(=O)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)o1
• InChI: InChI=1S/C23H25ClN2O4S/c1-13(2)12-31(28)20-6-5-19(29-20)21(27)25-16-10-23(11-16)8-14(9-23)22-26-17-7-15(24)3-4-18(17)30-22/h3-7,13-14,16H,8-12H2,1-2H3,(H,25,27)
• InChIKey: WLPZTACQBFTZGA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 85.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.98
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide?

The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide (CID 163379229) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide.

What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide?

The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide is CC(C)CS(=O)c1ccc(C(=O)NC2CC3(C2)CC(c2nc4cc(Cl)ccc4o2)C3)o1.

What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide?

The InChIKey is WLPZTACQBFTZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-13(2)12-31(28)20-6-5-19(29-20)21(27)25-16-10-23(11-16)8-14(9-23)22-26-17-7-15(24)3-4-18(17)30-22/h3-7,13-14,16H,8-12H2,1-2H3,(H,25,27).

What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide?

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide has a molecular weight of 460.98 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-(2-methylpropylsulfinyl)furan-2-carboxamide is sourced from PubChem (CID 163379229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).