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

C15H14F4N6S2 — CID 86297674

IUPAC4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2
InChIKeyCUBGJWXDIQEMAV-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.44
Rot. Bonds4

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

4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 86297674) has the molecular formula C15H14F4N6S2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[4-[5-(fluoromethyl)-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-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID86297674
Molecular FormulaC15H14F4N6S2
Molecular Weight418.45 g/mol
Exact Mass418.07
IUPAC Name4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESFCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1
InChIInChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2
InChIKeyCUBGJWXDIQEMAV-UHFFFAOYSA-N
XLogP3.44
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(fluoromethyl)-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-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 86297674) is 4-[4-[5-(fluoromethyl)-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-(fluoromethyl)-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-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is FCc1nnc(N2CCN(c3ncnc4sc(CC(F)(F)F)cc34)CC2)s1.
What is the InChIKey of 4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is CUBGJWXDIQEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F4N6S2/c16-7-11-22-23-14(27-11)25-3-1-24(2-4-25)12-10-5-9(6-15(17,18)19)26-13(10)21-8-20-12/h5,8H,1-4,6-7H2.
What are the key properties of 4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 418.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-(fluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86297674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).