2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

C28H25F3N8OS — CID 134369323

About 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole

2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (PubChem CID 134369323) has the molecular formula C28H25F3N8OS and a molecular weight of 578.62 g/mol. Its IUPAC name is 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• PubChem CID: 134369323
• Molecular Formula: C28H25F3N8OS
• Molecular Weight: 578.62 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole
• SMILES: Cc1ccc(-c2nc(N3CCC(c4nc(COc5ccc(-n6cnnn6)cc5)cs4)CC3)ccc2C(F)(F)F)nc1
• InChI: InChI=1S/C28H25F3N8OS/c1-18-2-8-24(32-14-18)26-23(28(29,30)31)7-9-25(35-26)38-12-10-19(11-13-38)27-34-20(16-41-27)15-40-22-5-3-21(4-6-22)39-17-33-36-37-39/h2-9,14,16-17,19H,10-13,15H2,1H3
• InChIKey: UNAYDTNBLQSOQW-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 94.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.62
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The IUPAC name of 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole (CID 134369323) is 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole.

What is the SMILES notation for 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The canonical SMILES for 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is Cc1ccc(-c2nc(N3CCC(c4nc(COc5ccc(-n6cnnn6)cc5)cs4)CC3)ccc2C(F)(F)F)nc1.

What is the InChIKey of 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

The InChIKey is UNAYDTNBLQSOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8OS/c1-18-2-8-24(32-14-18)26-23(28(29,30)31)7-9-25(35-26)38-12-10-19(11-13-38)27-34-20(16-41-27)15-40-22-5-3-21(4-6-22)39-17-33-36-37-39/h2-9,14,16-17,19H,10-13,15H2,1H3.

What are the key properties of 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole?

2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole has a molecular weight of 578.62 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-(5-methyl-2-pyridinyl)-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-[[4-(tetrazol-1-yl)phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 134369323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).