2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C17H15F3N4OS — CID 166277855

IUPAC2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1snc2ccccc12)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)14-7-9-24(21-14)11-4-3-8-23(10-11)16(25)15-12-5-1-2-6-13(12)22-26-15/h1-2,5-7,9,11H,3-4,8,10H2
InChIKeyJPZVXYQHKGWMAM-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.99
Rot. Bonds2

About 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 166277855) has the molecular formula C17H15F3N4OS and a molecular weight of 380.40 g/mol. Its IUPAC name is 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID166277855
Molecular FormulaC17H15F3N4OS
Molecular Weight380.40 g/mol
Exact Mass380.09
IUPAC Name2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESO=C(c1snc2ccccc12)N1CCCC(n2ccc(C(F)(F)F)n2)C1
InChIInChI=1S/C17H15F3N4OS/c18-17(19,20)14-7-9-24(21-14)11-4-3-8-23(10-11)16(25)15-12-5-1-2-6-13(12)22-26-15/h1-2,5-7,9,11H,3-4,8,10H2
InChIKeyJPZVXYQHKGWMAM-UHFFFAOYSA-N
XLogP3.99
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 166277855) is 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is O=C(c1snc2ccccc12)N1CCCC(n2ccc(C(F)(F)F)n2)C1.
What is the InChIKey of 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is JPZVXYQHKGWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4OS/c18-17(19,20)14-7-9-24(21-14)11-4-3-8-23(10-11)16(25)15-12-5-1-2-6-13(12)22-26-15/h1-2,5-7,9,11H,3-4,8,10H2.
What are the key properties of 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 380.40 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1-benzothiazol-3-yl-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 166277855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).