N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide

C26H29FN4O4S — CID 43997383

About N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide

N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 43997383) has the molecular formula C26H29FN4O4S and a molecular weight of 512.61 g/mol. Its IUPAC name is N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 43997383
• Molecular Formula: C26H29FN4O4S
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.19
• IUPAC Name: N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide
• SMILES: CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc12
• InChI: InChI=1S/C26H29FN4O4S/c1-2-35-21-4-3-5-22-24(21)28-26(36-22)30(11-10-29-12-14-34-15-13-29)25(33)18-16-23(32)31(17-18)20-8-6-19(27)7-9-20/h3-9,18H,2,10-17H2,1H3
• InChIKey: ABHIOKGCASQHRK-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 75.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide (CID 43997383) is N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is CCOc1cccc2sc(N(CCN3CCOCC3)C(=O)C3CC(=O)N(c4ccc(F)cc4)C3)nc12.

What is the InChIKey of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is ABHIOKGCASQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O4S/c1-2-35-21-4-3-5-22-24(21)28-26(36-22)30(11-10-29-12-14-34-15-13-29)25(33)18-16-23(32)31(17-18)20-8-6-19(27)7-9-20/h3-9,18H,2,10-17H2,1H3.

What are the key properties of N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide?

N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 512.61 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-N-(2-morpholin-4-ylethyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 43997383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).