3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

C9H12F3N3O2S2 — CID 69219876

IUPAC3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3O2S2/c1-19(16,17)7-13-8(18-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAMMPQGNMRZSPKP-UHFFFAOYSA-N
MW315.34 g/mol
LogP1.72
Rot. Bonds2

About 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole

3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (PubChem CID 69219876) has the molecular formula C9H12F3N3O2S2 and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
PubChem CID69219876
Molecular FormulaC9H12F3N3O2S2
Molecular Weight315.34 g/mol
Exact Mass315.03
IUPAC Name3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole
SMILESCS(=O)(=O)c1nsc(N2CCCC(C(F)(F)F)C2)n1
InChIInChI=1S/C9H12F3N3O2S2/c1-19(16,17)7-13-8(18-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3
InChIKeyAMMPQGNMRZSPKP-UHFFFAOYSA-N
XLogP1.72
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-Methylthio-5-(3-trifluoromethylpiperidino)-1,2,4-thiadiazole
CID 58792132
5-(3,5-Diethylpiperidin-1-yl)-3-methylsulfonyl-1,2,4-thiadiazole
CID 69216943
5-(3,5-Diethylpiperidin-1-yl)-3-methylsulfinyl-1,2,4-thiadiazole
CID 69217026
3-Methylsulfinyl-5-(3,5-dimethylpiperidino)-1,2,4-thiadiazole
CID 69217516
3-Methylsulfonyl-5-(3,5-dimethylpiperidino)-1,2,4-thiadiazole
CID 69220520

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole (CID 69219876) is 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is CS(=O)(=O)c1nsc(N2CCCC(C(F)(F)F)C2)n1.
What is the InChIKey of 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
The InChIKey is AMMPQGNMRZSPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S2/c1-19(16,17)7-13-8(18-14-7)15-4-2-3-6(5-15)9(10,11)12/h6H,2-5H2,1H3.
What are the key properties of 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole?
3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole has a molecular weight of 315.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-[3-(trifluoromethyl)piperidin-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 69219876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).