1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

C13H19F3N4OS2 — CID 47086588

IUPAC1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC1CCN(C(=O)C(C)Sc2nnc(NCC(F)(F)F)s2)CC1
InChIInChI=1S/C13H19F3N4OS2/c1-8-3-5-20(6-4-8)10(21)9(2)22-12-19-18-11(23-12)17-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyWLKBUXGXAJOYGM-UHFFFAOYSA-N
MW368.45 g/mol
LogP3.25
Rot. Bonds5

About 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one

1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (PubChem CID 47086588) has the molecular formula C13H19F3N4OS2 and a molecular weight of 368.45 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
PubChem CID47086588
Molecular FormulaC13H19F3N4OS2
Molecular Weight368.45 g/mol
Exact Mass368.10
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one
SMILESCC1CCN(C(=O)C(C)Sc2nnc(NCC(F)(F)F)s2)CC1
InChIInChI=1S/C13H19F3N4OS2/c1-8-3-5-20(6-4-8)10(21)9(2)22-12-19-18-11(23-12)17-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18)
InChIKeyWLKBUXGXAJOYGM-UHFFFAOYSA-N
XLogP3.25
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one (CID 47086588) is 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is CC1CCN(C(=O)C(C)Sc2nnc(NCC(F)(F)F)s2)CC1.
What is the InChIKey of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
The InChIKey is WLKBUXGXAJOYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4OS2/c1-8-3-5-20(6-4-8)10(21)9(2)22-12-19-18-11(23-12)17-7-13(14,15)16/h8-9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one?
1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one has a molecular weight of 368.45 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propan-1-one is sourced from PubChem (CID 47086588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).