4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C15H15F3N6S2 — CID 90453086

IUPAC4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
InChIKeyWDNNGANTDITWSR-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.28
Rot. Bonds3

About 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 90453086) has the molecular formula C15H15F3N6S2 and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID90453086
Molecular FormulaC15H15F3N6S2
Molecular Weight400.46 g/mol
Exact Mass400.08
IUPAC Name4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3
InChIKeyWDNNGANTDITWSR-UHFFFAOYSA-N
XLogP3.28
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 72201086
4-(4-(5,5-Dimethyl-4,5-dihydrothiazol-2-yl)piperazin-1-yl)-6-propylthieno[2,3-d]pyrimidine
CID 54765302
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-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(Pentafluoroethyl)thieno[2,3-D]pyrimidine
CID 90453135
CID 58334279
CID 58334279
4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]-6-(2-Fluoroethyl)thieno[2,3-D]pyrimidine
CID 91864570
6-(2,2-Difluoroethyl)-4-[4-(5,5-Dimethyl-4,5-Dihydro-1,3-Thiazol-2-Yl)piperazin-1-Yl]thieno[2,3-D]pyrimidine
CID 122189305
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
5-(6-Ethyl-thieno[2,3-d]pyrimidin-4-ylsulfanyl)-[1,3,4]thiadiazol-2-ylamine
CID 2807642
5,6-Dimethyl-4-{[1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl}thieno[2,3-d]pyrimidine
CID 3613241
3-{Thieno[2,3-d]pyrimidin-4-ylsulfanyl}-[1,2,4]triazolo[4,3-a]pyridine
CID 9110636

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 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) is 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is Cc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1.
What is the InChIKey of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is WDNNGANTDITWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6S2/c1-9-21-22-14(25-9)24-4-2-23(3-5-24)12-11-6-10(7-15(16,17)18)26-13(11)20-8-19-12/h6,8H,2-5,7H2,1H3.
What are the key properties of 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 400.46 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 90453086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).