3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine

C12H19F3N4OS — CID 133486746

IUPAC3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4OS/c1-20-7-10-17-11(21-18-10)16-6-9-2-4-19(5-3-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyBISAKUMJQJOKPA-UHFFFAOYSA-N
MW324.37 g/mol
LogP2.37
Rot. Bonds6

About 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine

3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 133486746) has the molecular formula C12H19F3N4OS and a molecular weight of 324.37 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID133486746
Molecular FormulaC12H19F3N4OS
Molecular Weight324.37 g/mol
Exact Mass324.12
IUPAC Name3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCOCc1nsc(NCC2CCN(CC(F)(F)F)CC2)n1
InChIInChI=1S/C12H19F3N4OS/c1-20-7-10-17-11(21-18-10)16-6-9-2-4-19(5-3-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)
InChIKeyBISAKUMJQJOKPA-UHFFFAOYSA-N
XLogP2.37
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 133486746) is 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine is COCc1nsc(NCC2CCN(CC(F)(F)F)CC2)n1.
What is the InChIKey of 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is BISAKUMJQJOKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4OS/c1-20-7-10-17-11(21-18-10)16-6-9-2-4-19(5-3-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 324.37 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133486746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).