1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid

C21H23F3N2O4S — CID 155832947

IUPAC1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)c1ccccc1N(Cc1ccccc1)S2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c1-20-13-11-19(12-14-20)17-9-5-6-10-18(17)21(24(19,22)23)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;(H,6,7)
InChIKeyHNDHLFUEXQCXFG-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.59
Rot. Bonds2

About 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid

1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (PubChem CID 155832947) has the molecular formula C21H23F3N2O4S and a molecular weight of 456.49 g/mol. Its IUPAC name is 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
PubChem CID155832947
Molecular FormulaC21H23F3N2O4S
Molecular Weight456.49 g/mol
Exact Mass456.13
IUPAC Name1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
SMILESCN1CCC2(CC1)c1ccccc1N(Cc1ccccc1)S2(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C19H22N2O2S.C2HF3O2/c1-20-13-11-19(12-14-20)17-9-5-6-10-18(17)21(24(19,22)23)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;(H,6,7)
InChIKeyHNDHLFUEXQCXFG-UHFFFAOYSA-N
XLogP3.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid 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 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid (CID 155832947) is 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is CN1CCC2(CC1)c1ccccc1N(Cc1ccccc1)S2(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
The InChIKey is HNDHLFUEXQCXFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S.C2HF3O2/c1-20-13-11-19(12-14-20)17-9-5-6-10-18(17)21(24(19,22)23)15-16-7-3-2-4-8-16;3-2(4,5)1(6)7/h2-10H,11-15H2,1H3;(H,6,7).
What are the key properties of 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid?
1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid has a molecular weight of 456.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).