2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol

C15H12F6N6OS2 — CID 86297873

IUPAC2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
SMILESOC(c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1)C(F)(F)F
InChIInChI=1S/C15H12F6N6OS2/c16-14(17,18)9(28)8-5-7-10(22-6-23-11(7)29-8)26-1-3-27(4-2-26)13-25-24-12(30-13)15(19,20)21/h5-6,9,28H,1-4H2
InChIKeyIHCXQFKALHQAIN-UHFFFAOYSA-N
MW470.42 g/mol
LogP3.48
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol

2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol (PubChem CID 86297873) has the molecular formula C15H12F6N6OS2 and a molecular weight of 470.42 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
PubChem CID86297873
Molecular FormulaC15H12F6N6OS2
Molecular Weight470.42 g/mol
Exact Mass470.04
IUPAC Name2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
SMILESOC(c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1)C(F)(F)F
InChIInChI=1S/C15H12F6N6OS2/c16-14(17,18)9(28)8-5-7-10(22-6-23-11(7)29-8)26-1-3-27(4-2-26)13-25-24-12(30-13)15(19,20)21/h5-6,9,28H,1-4H2
InChIKeyIHCXQFKALHQAIN-UHFFFAOYSA-N
XLogP3.48
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol with MolForge

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Related Compounds

4-{4-[5-(Difluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297462
6-(2,2,2-Trifluoroethyl)-4-{4-[5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}thieno[2,3-D]pyrimidine
CID 86297465
4-[4-(5-Methyl-1,3,4-Thiadiazol-2-Yl)piperazin-1-Yl]-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 90453086
4-{4-[5-(Fluoromethyl)-1,3,4-Thiadiazol-2-Yl]piperazin-1-Yl}-6-(2,2,2-Trifluoroethyl)thieno[2,3-D]pyrimidine
CID 86297674
6-Propyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 86298079
6-Ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 51001298
6-Cyclopropyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 86297875
6-(1-Methylethyl)-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-piperazinyl]thieno[2,3-d]pyrimidine
CID 51001300
(2,6-difluorophenyl)-[4-[(2E)-2-[[3-(hydroxymethyl)thiophen-2-yl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]methanol
CID 10151248
6-Ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride
CID 51001297
[6-Propyl-4-(3-trifluoromethyl-5,6-dihydro-8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-thieno[2,3-d]pyrimidin-2-yl]methanol
CID 58333746
[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-3-yl]methanol
CID 58333783

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol (CID 86297873) is 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol is OC(c1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
The InChIKey is IHCXQFKALHQAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N6OS2/c16-14(17,18)9(28)8-5-7-10(22-6-23-11(7)29-8)26-1-3-27(4-2-26)13-25-24-12(30-13)15(19,20)21/h5-6,9,28H,1-4H2.
What are the key properties of 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol?
2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol has a molecular weight of 470.42 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol is sourced from PubChem (CID 86297873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).