2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

C27H24F3N3O4S — CID 162671675

About 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (PubChem CID 162671675) has the molecular formula C27H24F3N3O4S and a molecular weight of 543.57 g/mol. Its IUPAC name is 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• PubChem CID: 162671675
• Molecular Formula: C27H24F3N3O4S
• Molecular Weight: 543.57 g/mol
• Exact Mass: 543.14
• IUPAC Name: 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid
• SMILES: O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)sc2c1
• InChI: InChI=1S/C27H24F3N3O4S/c28-19-4-2-1-3-17(19)22-18(24(37-32-22)15-5-6-15)13-36-14-27(30)7-9-33(10-8-27)26-31-23-20(29)11-16(25(34)35)12-21(23)38-26/h1-4,11-12,15H,5-10,13-14H2,(H,34,35)
• InChIKey: ZYIHHLGFESWKCF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.57
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The IUPAC name of 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid (CID 162671675) is 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid.

What is the SMILES notation for 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The canonical SMILES for 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1cc(F)c2nc(N3CCC(F)(COCc4c(-c5ccccc5F)noc4C4CC4)CC3)sc2c1.

What is the InChIKey of 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

The InChIKey is ZYIHHLGFESWKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N3O4S/c28-19-4-2-1-3-17(19)22-18(24(37-32-22)15-5-6-15)13-36-14-27(30)7-9-33(10-8-27)26-31-23-20(29)11-16(25(34)35)12-21(23)38-26/h1-4,11-12,15H,5-10,13-14H2,(H,34,35).

What are the key properties of 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid?

2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 543.57 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-cyclopropyl-3-(2-fluorophenyl)-1,2-oxazol-4-yl]methoxymethyl]-4-fluoropiperidin-1-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 162671675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).