N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

C26H25FN4O4S2 — CID 16925014

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 16925014) has the molecular formula C26H25FN4O4S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• PubChem CID: 16925014
• Molecular Formula: C26H25FN4O4S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.13
• IUPAC Name: N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• SMILES: CCOc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1
• InChI: InChI=1S/C26H25FN4O4S2/c1-2-35-20-9-12-22-24(15-20)36-26(29-22)30(17-18-5-3-13-28-16-18)25(32)23-6-4-14-31(23)37(33,34)21-10-7-19(27)8-11-21/h3,5,7-13,15-16,23H,2,4,6,14,17H2,1H3
• InChIKey: FUWLXUMGGQEJRI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 92.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide (CID 16925014) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is CCOc1ccc2nc(N(Cc3cccnc3)C(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)sc2c1.

What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

The InChIKey is FUWLXUMGGQEJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4S2/c1-2-35-20-9-12-22-24(15-20)36-26(29-22)30(17-18-5-3-13-28-16-18)25(32)23-6-4-14-31(23)37(33,34)21-10-7-19(27)8-11-21/h3,5,7-13,15-16,23H,2,4,6,14,17H2,1H3.

What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide?

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 540.64 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonyl-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 16925014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).