5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide

C23H25N3O4S2 — CID 170294145

About 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide

5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide (PubChem CID 170294145) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide.

Molecular Properties

• Compound Name: 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
• PubChem CID: 170294145
• Molecular Formula: C23H25N3O4S2
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.13
• IUPAC Name: 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide
• SMILES: Cc1ccc2sc(C3CC4(CC(NC(=O)c5ccc(S(=O)(=O)N6CCC6)o5)C4)C3)nc2c1
• InChI: InChI=1S/C23H25N3O4S2/c1-14-3-5-19-17(9-14)25-22(31-19)15-10-23(11-15)12-16(13-23)24-21(27)18-4-6-20(30-18)32(28,29)26-7-2-8-26/h3-6,9,15-16H,2,7-8,10-13H2,1H3,(H,24,27)
• InChIKey: CXOMVFMWXUUMIV-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 92.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The IUPAC name of 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide (CID 170294145) is 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide.

What is the SMILES notation for 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The canonical SMILES for 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide is Cc1ccc2sc(C3CC4(CC(NC(=O)c5ccc(S(=O)(=O)N6CCC6)o5)C4)C3)nc2c1.

What is the InChIKey of 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

The InChIKey is CXOMVFMWXUUMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-14-3-5-19-17(9-14)25-22(31-19)15-10-23(11-15)12-16(13-23)24-21(27)18-4-6-20(30-18)32(28,29)26-7-2-8-26/h3-6,9,15-16H,2,7-8,10-13H2,1H3,(H,24,27).

What are the key properties of 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide?

5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide has a molecular weight of 471.60 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(azetidin-1-ylsulfonyl)-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]furan-2-carboxamide is sourced from PubChem (CID 170294145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).