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

C15H13F5N6S2 — CID 86297462

IUPAC4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
InChIKeyBWDQNSFITDYIRC-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.91
Rot. Bonds4

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

4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 86297462) has the molecular formula C15H13F5N6S2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 4-[4-[5-(difluoromethyl)-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-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID86297462
Molecular FormulaC15H13F5N6S2
Molecular Weight436.44 g/mol
Exact Mass436.06
IUPAC Name4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2
InChIKeyBWDQNSFITDYIRC-UHFFFAOYSA-N
XLogP3.91
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(difluoromethyl)-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-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 86297462) is 4-[4-[5-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FC(F)c1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1.
What is the InChIKey of 4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is BWDQNSFITDYIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N6S2/c16-10(17)13-23-24-14(28-13)26-3-1-25(2-4-26)11-9-5-8(6-15(18,19)20)27-12(9)22-7-21-11/h5,7,10H,1-4,6H2.
What are the key properties of 4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 436.44 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86297462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).