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

C26H30F3N5O3S2 — CID 54596269

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

2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (PubChem CID 54596269) has the molecular formula C26H30F3N5O3S2 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-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-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
• PubChem CID: 54596269
• Molecular Formula: C26H30F3N5O3S2
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole
• SMILES: CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4s3)CC2)nc1
• InChI: InChI=1S/C26H30F3N5O3S2/c1-2-3-18-15-30-24(31-16-18)33-10-8-21(9-11-33)37-25-32-22-5-4-20(14-23(22)38-25)19-6-12-34(13-7-19)39(35,36)17-26(27,28)29/h4-6,14-16,21H,2-3,7-13,17H2,1H3
• InChIKey: GPWVLKQCGYOKLS-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	5.07
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-(2,2,2-trifluoroethylsulfonyl)-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-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole (CID 54596269) is 2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-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-(2,2,2-trifluoroethylsulfonyl)-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-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is CCCc1cnc(N2CCC(Oc3nc4ccc(C5=CCN(S(=O)(=O)CC(F)(F)F)CC5)cc4s3)CC2)nc1.

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

The InChIKey is GPWVLKQCGYOKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3S2/c1-2-3-18-15-30-24(31-16-18)33-10-8-21(9-11-33)37-25-32-22-5-4-20(14-23(22)38-25)19-6-12-34(13-7-19)39(35,36)17-26(27,28)29/h4-6,14-16,21H,2-3,7-13,17H2,1H3.

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

2-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]oxy-6-[1-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole has a molecular weight of 581.69 g/mol, XLogP of 5.07, 8 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-(2,2,2-trifluoroethylsulfonyl)-3,6-dihydro-2H-pyridin-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 54596269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).