2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

C28H27FN4O6S — CID 3192418

About 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide

2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (PubChem CID 3192418) has the molecular formula C28H27FN4O6S and a molecular weight of 566.61 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
• PubChem CID: 3192418
• Molecular Formula: C28H27FN4O6S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.16
• IUPAC Name: 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide
• SMILES: O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C28H27FN4O6S/c29-21-9-7-19(8-10-21)17-32(25(34)18-33-28(36)23-5-1-2-6-24(23)40(33,37)38)26(20-11-13-30-14-12-20)27(35)31-16-22-4-3-15-39-22/h1-2,5-14,22,26H,3-4,15-18H2,(H,31,35)
• InChIKey: JIOIQYCASBDDMD-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 125.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The IUPAC name of 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide (CID 3192418) is 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The canonical SMILES for 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is O=C(NCC1CCCO1)C(c1ccncc1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

The InChIKey is JIOIQYCASBDDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O6S/c29-21-9-7-19(8-10-21)17-32(25(34)18-33-28(36)23-5-1-2-6-24(23)40(33,37)38)26(20-11-13-30-14-12-20)27(35)31-16-22-4-3-15-39-22/h1-2,5-14,22,26H,3-4,15-18H2,(H,31,35).

What are the key properties of 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide?

2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide has a molecular weight of 566.61 g/mol, XLogP of 2.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-N-(oxolan-2-ylmethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 3192418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).