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

C12H17F3N4OS2 — CID 47086585

IUPAC1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(NCC(F)(F)F)s2)CC1
InChIInChI=1S/C12H17F3N4OS2/c1-8-2-4-19(5-3-8)9(20)6-21-11-18-17-10(22-11)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyUOEBOZQEBIKLDE-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.86
Rot. Bonds5

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

1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 47086585) has the molecular formula C12H17F3N4OS2 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID47086585
Molecular FormulaC12H17F3N4OS2
Molecular Weight354.42 g/mol
Exact Mass354.08
IUPAC Name1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCC1CCN(C(=O)CSc2nnc(NCC(F)(F)F)s2)CC1
InChIInChI=1S/C12H17F3N4OS2/c1-8-2-4-19(5-3-8)9(20)6-21-11-18-17-10(22-11)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17)
InChIKeyUOEBOZQEBIKLDE-UHFFFAOYSA-N
XLogP2.86
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]ethanone?
The IUPAC name of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 47086585) is 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is CC1CCN(C(=O)CSc2nnc(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]ethanone?
The InChIKey is UOEBOZQEBIKLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS2/c1-8-2-4-19(5-3-8)9(20)6-21-11-18-17-10(22-11)16-7-12(13,14)15/h8H,2-7H2,1H3,(H,16,17).
What are the key properties of 1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-methylpiperidin-1-yl)-2-[[5-(2,2,2-trifluoroethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 354.42 g/mol, XLogP of 2.86, 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]ethanone is sourced from PubChem (CID 47086585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).