3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide

C13H13F3N2O2S — CID 4885395

IUPAC3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCC(C(F)(F)F)C2)c2ccccc21
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)9-4-3-7-18(8-9)12-10-5-1-2-6-11(10)21(19,20)17-12/h1-2,5-6,9H,3-4,7-8H2
InChIKeyXTBSXJZHBLYALB-UHFFFAOYSA-N
MW318.32 g/mol
LogP2.41
Rot. Bonds

About 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 4885395) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID4885395
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Name3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(N2CCCC(C(F)(F)F)C2)c2ccccc21
InChIInChI=1S/C13H13F3N2O2S/c14-13(15,16)9-4-3-7-18(8-9)12-10-5-1-2-6-11(10)21(19,20)17-12/h1-2,5-6,9H,3-4,7-8H2
InChIKeyXTBSXJZHBLYALB-UHFFFAOYSA-N
XLogP2.41
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 4885395) is 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(N2CCCC(C(F)(F)F)C2)c2ccccc21.
What is the InChIKey of 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is XTBSXJZHBLYALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c14-13(15,16)9-4-3-7-18(8-9)12-10-5-1-2-6-11(10)21(19,20)17-12/h1-2,5-6,9H,3-4,7-8H2.
What are the key properties of 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 318.32 g/mol, XLogP of 2.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethyl)piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 4885395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).