N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C21H21F3N4O2S2 — CID 167191884

About N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 167191884) has the molecular formula C21H21F3N4O2S2 and a molecular weight of 482.55 g/mol. Its IUPAC name is N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 167191884
• Molecular Formula: C21H21F3N4O2S2
• Molecular Weight: 482.55 g/mol
• Exact Mass: 482.11
• IUPAC Name: N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: COc1cc2nc(N3CCC(SC)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1
• InChI: InChI=1S/C21H21F3N4O2S2/c1-30-16-10-15-17(32-20(27-15)28-8-6-12(31-2)7-9-28)11-14(16)26-19(29)13-4-3-5-18(25-13)21(22,23)24/h3-5,10-12H,6-9H2,1-2H3,(H,26,29)
• InChIKey: OURYXKXJVWHXJO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 167191884) is N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

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

The canonical SMILES for N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is COc1cc2nc(N3CCC(SC)CC3)sc2cc1NC(=O)c1cccc(C(F)(F)F)n1.

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

The InChIKey is OURYXKXJVWHXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S2/c1-30-16-10-15-17(32-20(27-15)28-8-6-12(31-2)7-9-28)11-14(16)26-19(29)13-4-3-5-18(25-13)21(22,23)24/h3-5,10-12H,6-9H2,1-2H3,(H,26,29).

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

N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 482.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methoxy-2-(4-methylsulfanylpiperidin-1-yl)-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 167191884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).