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

C24H23ClF2N2O5S — CID 163379207

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

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide (PubChem CID 163379207) has the molecular formula C24H23ClF2N2O5S and a molecular weight of 524.97 g/mol. Its IUPAC name is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
• PubChem CID: 163379207
• Molecular Formula: C24H23ClF2N2O5S
• Molecular Weight: 524.97 g/mol
• Exact Mass: 524.10
• IUPAC Name: N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide
• SMILES: O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)CC2CC(F)(F)C2)o1
• InChI: InChI=1S/C24H23ClF2N2O5S/c25-15-1-2-18-17(5-15)29-22(34-18)14-8-23(9-14)10-16(11-23)28-21(30)19-3-4-20(33-19)35(31,32)12-13-6-24(26,27)7-13/h1-5,13-14,16H,6-12H2,(H,28,30)
• InChIKey: BXKHBRHCLRRKOC-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 102.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.97
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide?

The IUPAC name of N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide (CID 163379207) is N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]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-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide?

The canonical SMILES for N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide is O=C(NC1CC2(C1)CC(c1nc3cc(Cl)ccc3o1)C2)c1ccc(S(=O)(=O)CC2CC(F)(F)C2)o1.

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

The InChIKey is BXKHBRHCLRRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF2N2O5S/c25-15-1-2-18-17(5-15)29-22(34-18)14-8-23(9-14)10-16(11-23)28-21(30)19-3-4-20(33-19)35(31,32)12-13-6-24(26,27)7-13/h1-5,13-14,16H,6-12H2,(H,28,30).

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

N-[6-(5-chloro-1,3-benzoxazol-2-yl)spiro[3.3]heptan-2-yl]-5-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide has a molecular weight of 524.97 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-[(3,3-difluorocyclobutyl)methylsulfonyl]furan-2-carboxamide is sourced from PubChem (CID 163379207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).