3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

C14H16F3N3O2S — CID 133431566

IUPAC3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CCN1CC(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-10-8-19(6-7-20(10)9-14(15,16)17)13-11-4-2-3-5-12(11)23(21,22)18-13/h2-5,10H,6-9H2,1H3
InChIKeyGGXLQMSVPQGQCB-UHFFFAOYSA-N
MW347.36 g/mol
LogP1.70
Rot. Bonds1

About 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide

3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 133431566) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
PubChem CID133431566
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide
SMILESCC1CN(C2=NS(=O)(=O)c3ccccc32)CCN1CC(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-10-8-19(6-7-20(10)9-14(15,16)17)13-11-4-2-3-5-12(11)23(21,22)18-13/h2-5,10H,6-9H2,1H3
InChIKeyGGXLQMSVPQGQCB-UHFFFAOYSA-N
XLogP1.70
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide with MolForge

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Related Compounds

3-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 133462505
3-(9-propan-2-yl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,2-benzothiazole 1,1-dioxide
CID 133328771
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-1,2-benzothiazole 1,1-dioxide
CID 126892957
tert-butyl N-[[(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-yl]methyl]carbamate
CID 97174422
1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-3-amine;hydrochloride
CID 71644216
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N,N,4-trimethylpyrrolidin-3-amine
CID 133370463
(3R,5R)-3-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)piperazin-1-yl]-5-methyloxolan-2-one
CID 94178004
3-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-1,2-benzothiazole 1,1-dioxide
CID 133352002
1-(1,1-dioxo-1,2-benzothiazol-3-yl)-4-methylpiperidin-4-ol
CID 80701942
2-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidin-4-yl]oxyethanamine
CID 82688769
(3R)-1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-3-carboxylate
CID 7131081
2-methyl-4-(3-nitro-2-pyridinyl)-1-(2,2,2-trifluoroethyl)piperazine
CID 133431499

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide (CID 133431566) is 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is CC1CN(C2=NS(=O)(=O)c3ccccc32)CCN1CC(F)(F)F.
What is the InChIKey of 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is GGXLQMSVPQGQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-10-8-19(6-7-20(10)9-14(15,16)17)13-11-4-2-3-5-12(11)23(21,22)18-13/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide?
3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 347.36 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 133431566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).