1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C14H21F3N4OS — CID 133494380

IUPAC1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N4OS/c1-13(2,3)10-19-12(23-20-10)18-8-9-4-6-21(7-5-9)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyHDNRITXADBPBFE-UHFFFAOYSA-N
MW350.41 g/mol
LogP3.05
Rot. Bonds3

About 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133494380) has the molecular formula C14H21F3N4OS and a molecular weight of 350.41 g/mol. Its IUPAC name is 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133494380
Molecular FormulaC14H21F3N4OS
Molecular Weight350.41 g/mol
Exact Mass350.14
IUPAC Name1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCC(C)(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1
InChIInChI=1S/C14H21F3N4OS/c1-13(2,3)10-19-12(23-20-10)18-8-9-4-6-21(7-5-9)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,19,20)
InChIKeyHDNRITXADBPBFE-UHFFFAOYSA-N
XLogP3.05
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133494380) is 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is CC(C)(C)c1nsc(NCC2CCN(C(=O)C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is HDNRITXADBPBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4OS/c1-13(2,3)10-19-12(23-20-10)18-8-9-4-6-21(7-5-9)11(22)14(15,16)17/h9H,4-8H2,1-3H3,(H,18,19,20).
What are the key properties of 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 350.41 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133494380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).