N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C25H29F3N4O2S — CID 156530296

About N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 156530296) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 156530296
• Molecular Formula: C25H29F3N4O2S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.20
• IUPAC Name: N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: CC(C)C1CCN(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1
• InChI: InChI=1S/C25H29F3N4O2S/c1-14(2)15-8-10-32(11-9-15)23-31-19-12-16(24(3,4)34)18(13-20(19)35-23)30-22(33)17-6-5-7-21(29-17)25(26,27)28/h5-7,12-15,34H,8-11H2,1-4H3,(H,30,33)
• InChIKey: RQVKOOYTUNCHQU-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 156530296) is N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is CC(C)C1CCN(c2nc3cc(C(C)(C)O)c(NC(=O)c4cccc(C(F)(F)F)n4)cc3s2)CC1.

What is the InChIKey of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is RQVKOOYTUNCHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-14(2)15-8-10-32(11-9-15)23-31-19-12-16(24(3,4)34)18(13-20(19)35-23)30-22(33)17-6-5-7-21(29-17)25(26,27)28/h5-7,12-15,34H,8-11H2,1-4H3,(H,30,33).

What are the key properties of N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 506.59 g/mol, XLogP of 6.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-hydroxypropan-2-yl)-2-(4-propan-2-ylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156530296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).