3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine

C12H19F3N4O2S2 — CID 133494439

IUPAC3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4O2S2/c1-11(2,3)9-17-10(22-18-9)16-8-4-6-19(7-5-8)23(20,21)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyYPQKDZIBMDNROH-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.56
Rot. Bonds3

About 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine

3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine (PubChem CID 133494439) has the molecular formula C12H19F3N4O2S2 and a molecular weight of 372.44 g/mol. Its IUPAC name is 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine
PubChem CID133494439
Molecular FormulaC12H19F3N4O2S2
Molecular Weight372.44 g/mol
Exact Mass372.09
IUPAC Name3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine
SMILESCC(C)(C)c1nsc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4O2S2/c1-11(2,3)9-17-10(22-18-9)16-8-4-6-19(7-5-8)23(20,21)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17,18)
InChIKeyYPQKDZIBMDNROH-UHFFFAOYSA-N
XLogP2.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine (CID 133494439) is 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine is CC(C)(C)c1nsc(NC2CCN(S(=O)(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine?
The InChIKey is YPQKDZIBMDNROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O2S2/c1-11(2,3)9-17-10(22-18-9)16-8-4-6-19(7-5-8)23(20,21)12(13,14)15/h8H,4-7H2,1-3H3,(H,16,17,18).
What are the key properties of 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine?
3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine has a molecular weight of 372.44 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[1-(trifluoromethylsulfonyl)piperidin-4-yl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133494439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).