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

C12H19F3N4S — CID 164642026

IUPAC3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC[C@H]2CCCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H19F3N4S/c1-2-10-17-11(20-18-10)16-6-9-4-3-5-19(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)/t9-/m1/s1
InChIKeyABRZYJNVILQDPG-SECBINFHSA-N
MW308.37 g/mol
LogP2.79
Rot. Bonds5

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

3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (PubChem CID 164642026) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
PubChem CID164642026
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine
SMILESCCc1nsc(NC[C@H]2CCCN(CC(F)(F)F)C2)n1
InChIInChI=1S/C12H19F3N4S/c1-2-10-17-11(20-18-10)16-6-9-4-3-5-19(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)/t9-/m1/s1
InChIKeyABRZYJNVILQDPG-SECBINFHSA-N
XLogP2.79
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The IUPAC name of 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine (CID 164642026) is 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The canonical SMILES for 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is CCc1nsc(NC[C@H]2CCCN(CC(F)(F)F)C2)n1.
What is the InChIKey of 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
The InChIKey is ABRZYJNVILQDPG-SECBINFHSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-2-10-17-11(20-18-10)16-6-9-4-3-5-19(7-9)8-12(13,14)15/h9H,2-8H2,1H3,(H,16,17,18)/t9-/m1/s1.
What are the key properties of 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine?
3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine has a molecular weight of 308.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)piperidin-3-yl]methyl]-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 164642026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).