5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

C27H25F3N4OS — CID 167172474

About 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole

5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (PubChem CID 167172474) has the molecular formula C27H25F3N4OS and a molecular weight of 510.59 g/mol. Its IUPAC name is 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• PubChem CID: 167172474
• Molecular Formula: C27H25F3N4OS
• Molecular Weight: 510.59 g/mol
• Exact Mass: 510.17
• IUPAC Name: 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole
• SMILES: Cc1cc(F)c2nc(N3CCC4(C=C(c5c(C6=C(F)CNC=C6F)noc5C5CC5)C4)CC3)sc2c1
• InChI: InChI=1S/C27H25F3N4OS/c1-14-8-17(28)23-20(9-14)36-26(32-23)34-6-4-27(5-7-34)10-16(11-27)21-24(33-35-25(21)15-2-3-15)22-18(29)12-31-13-19(22)30/h8-10,12,15,31H,2-7,11,13H2,1H3
• InChIKey: RDQHXXAYLWTMAH-UHFFFAOYSA-N
• XLogP: 6.78
• TPSA: 54.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.59
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The IUPAC name of 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole (CID 167172474) is 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole.

What is the SMILES notation for 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The canonical SMILES for 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is Cc1cc(F)c2nc(N3CCC4(C=C(c5c(C6=C(F)CNC=C6F)noc5C5CC5)C4)CC3)sc2c1.

What is the InChIKey of 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

The InChIKey is RDQHXXAYLWTMAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4OS/c1-14-8-17(28)23-20(9-14)36-26(32-23)34-6-4-27(5-7-34)10-16(11-27)21-24(33-35-25(21)15-2-3-15)22-18(29)12-31-13-19(22)30/h8-10,12,15,31H,2-7,11,13H2,1H3.

What are the key properties of 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole?

5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole has a molecular weight of 510.59 g/mol, XLogP of 6.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyclopropyl-3-(3,5-difluoro-1,2-dihydropyridin-4-yl)-4-[7-(4-fluoro-6-methyl-1,3-benzothiazol-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-1,2-oxazole is sourced from PubChem (CID 167172474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).