N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide

C23H24ClN3O2S — CID 163378924

About N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide (PubChem CID 163378924) has the molecular formula C23H24ClN3O2S and a molecular weight of 441.98 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide
• PubChem CID: 163378924
• Molecular Formula: C23H24ClN3O2S
• Molecular Weight: 441.98 g/mol
• Exact Mass: 441.13
• IUPAC Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide
• SMILES: CCSc1cc(C(=O)N(C)C2CC3(CC(c4nc5cc(Cl)ccc5o4)C3)C2)ccn1
• InChI: InChI=1S/C23H24ClN3O2S/c1-3-30-20-8-14(6-7-25-20)22(28)27(2)17-12-23(13-17)10-15(11-23)21-26-18-9-16(24)4-5-19(18)29-21/h4-9,15,17H,3,10-13H2,1-2H3
• InChIKey: RWLLZYMOFXJZKJ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.98
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	0
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]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide?

The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide (CID 163378924) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide.

What is the SMILES notation for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide?

The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide is CCSc1cc(C(=O)N(C)C2CC3(CC(c4nc5cc(Cl)ccc5o4)C3)C2)ccn1.

What is the InChIKey of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide?

The InChIKey is RWLLZYMOFXJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2S/c1-3-30-20-8-14(6-7-25-20)22(28)27(2)17-12-23(13-17)10-15(11-23)21-26-18-9-16(24)4-5-19(18)29-21/h4-9,15,17H,3,10-13H2,1-2H3.

What are the key properties of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide?

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide has a molecular weight of 441.98 g/mol, XLogP of 5.79, 5 rotatable bonds, 0 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]-2-ethylsulfanyl-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 163378924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).