2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

C28H34F3N5O3S2 — CID 54596266

About 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole

2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (PubChem CID 54596266) has the molecular formula C28H34F3N5O3S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
• PubChem CID: 54596266
• Molecular Formula: C28H34F3N5O3S2
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(F)(F)F)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C28H34F3N5O3S2/c1-2-4-20-18-32-26(33-19-20)35-12-9-23(10-13-35)39-27-34-24-6-5-22(17-25(24)40-27)21-7-14-36(15-8-21)41(37,38)16-3-11-28(29,30)31/h5-7,17-19,23H,2-4,8-16H2,1H3
• InChIKey: GGFRKXWWDIKGRS-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?

The IUPAC name of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (CID 54596266) is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole.

What is the SMILES notation for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?

The canonical SMILES for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CCCC(F)(F)F)CC5)cc4s3)CC2)nc1.

What is the InChIKey of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?

The InChIKey is GGFRKXWWDIKGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O3S2/c1-2-4-20-18-32-26(33-19-20)35-12-9-23(10-13-35)39-27-34-24-6-5-22(17-25(24)40-27)21-7-14-36(15-8-21)41(37,38)16-3-11-28(29,30)31/h5-7,17-19,23H,2-4,8-16H2,1H3.

What are the key properties of 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole?

2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole has a molecular weight of 609.74 g/mol, XLogP of 5.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(4,4,4-trifluorobutylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 54596266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).