tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

C20H23F3N2O2S — CID 167033838

About tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167033838) has the molecular formula C20H23F3N2O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 167033838
• Molecular Formula: C20H23F3N2O2S
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.14
• IUPAC Name: tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
• SMILES: Cc1cc2sc(C(F)(F)F)nc2cc1C1=CCC(C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H23F3N2O2S/c1-11-6-7-15(25(10-11)18(26)27-19(3,4)5)13-9-14-16(8-12(13)2)28-17(24-14)20(21,22)23/h7-9,11H,6,10H2,1-5H3
• InChIKey: FBZMPWNBSKLHPO-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate (CID 167033838) is tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is Cc1cc2sc(C(F)(F)F)nc2cc1C1=CCC(C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is FBZMPWNBSKLHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2S/c1-11-6-7-15(25(10-11)18(26)27-19(3,4)5)13-9-14-16(8-12(13)2)28-17(24-14)20(21,22)23/h7-9,11H,6,10H2,1-5H3.

What are the key properties of tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 412.48 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-methyl-6-[6-methyl-2-(trifluoromethyl)-1,3-benzothiazol-5-yl]-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167033838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).