(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C21H20FN3O3S — CID 7438564

About (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 7438564) has the molecular formula C21H20FN3O3S and a molecular weight of 413.47 g/mol. Its IUPAC name is (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 7438564
• Molecular Formula: C21H20FN3O3S
• Molecular Weight: 413.47 g/mol
• Exact Mass: 413.12
• IUPAC Name: (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)sc2c1
• InChI: InChI=1S/C21H20FN3O3S/c1-28-16-6-7-17-18(11-16)29-21(23-17)24-20(27)14-10-19(26)25(12-14)9-8-13-2-4-15(22)5-3-13/h2-7,11,14H,8-10,12H2,1H3,(H,23,24,27)/t14-/m1/s1
• InChIKey: CMANEKSDQZLXTC-CQSZACIVSA-N
• XLogP: 3.47
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.47
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 7438564) is (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is COc1ccc2nc(NC(=O)[C@@H]3CC(=O)N(CCc4ccc(F)cc4)C3)sc2c1.

What is the InChIKey of (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is CMANEKSDQZLXTC-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20FN3O3S/c1-28-16-6-7-17-18(11-16)29-21(23-17)24-20(27)14-10-19(26)25(12-14)9-8-13-2-4-15(22)5-3-13/h2-7,11,14H,8-10,12H2,1H3,(H,23,24,27)/t14-/m1/s1.

What are the key properties of (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?

(3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-(4-fluorophenyl)ethyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 7438564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).