N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

C26H23FN4O4S — CID 43986368

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (PubChem CID 43986368) has the molecular formula C26H23FN4O4S and a molecular weight of 506.56 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• PubChem CID: 43986368
• Molecular Formula: C26H23FN4O4S
• Molecular Weight: 506.56 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc12
• InChI: InChI=1S/C26H23FN4O4S/c1-34-20-10-11-21(35-2)24-23(20)29-26(36-24)31(15-18-5-3-4-12-28-18)25(33)16-13-22(32)30(14-16)19-8-6-17(27)7-9-19/h3-12,16H,13-15H2,1-2H3
• InChIKey: LDQUXNYCJOXYKA-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.56
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide (CID 43986368) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

The InChIKey is LDQUXNYCJOXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O4S/c1-34-20-10-11-21(35-2)24-23(20)29-26(36-24)31(15-18-5-3-4-12-28-18)25(33)16-13-22(32)30(14-16)19-8-6-17(27)7-9-19/h3-12,16H,13-15H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide has a molecular weight of 506.56 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 43986368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).