2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

C13H16F3N5S2 — CID 133431691

IUPAC2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(N3CCN(CC(F)(F)F)C(C)C3)c2s1
InChIInChI=1S/C13H16F3N5S2/c1-8-5-20(3-4-21(8)6-13(14,15)16)11-9-10(17-7-18-11)19-12(22-2)23-9/h7-8H,3-6H2,1-2H3
InChIKeyUDUAXXFDORMQHB-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.88
Rot. Bonds3

About 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 133431691) has the molecular formula C13H16F3N5S2 and a molecular weight of 363.43 g/mol. Its IUPAC name is 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID133431691
Molecular FormulaC13H16F3N5S2
Molecular Weight363.43 g/mol
Exact Mass363.08
IUPAC Name2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCSc1nc2ncnc(N3CCN(CC(F)(F)F)C(C)C3)c2s1
InChIInChI=1S/C13H16F3N5S2/c1-8-5-20(3-4-21(8)6-13(14,15)16)11-9-10(17-7-18-11)19-12(22-2)23-9/h7-8H,3-6H2,1-2H3
InChIKeyUDUAXXFDORMQHB-UHFFFAOYSA-N
XLogP2.88
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (CID 133431691) is 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is CSc1nc2ncnc(N3CCN(CC(F)(F)F)C(C)C3)c2s1.
What is the InChIKey of 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is UDUAXXFDORMQHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N5S2/c1-8-5-20(3-4-21(8)6-13(14,15)16)11-9-10(17-7-18-11)19-12(22-2)23-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 363.43 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 133431691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).