2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

C16H14F3N5O3S2 — CID 141192903

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc3ncncc3s2)CC1
InChIInChI=1S/C16H14F3N5O3S2/c17-16(18,19)27-11-1-3-12(4-2-11)29(25,26)24-7-5-23(6-8-24)15-22-14-13(28-15)9-20-10-21-14/h1-4,9-10H,5-8H2
InChIKeyCNTDBGFBGHBLMQ-UHFFFAOYSA-N
MW445.45 g/mol
LogP2.50
Rot. Bonds4

About 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 141192903) has the molecular formula C16H14F3N5O3S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID141192903
Molecular FormulaC16H14F3N5O3S2
Molecular Weight445.45 g/mol
Exact Mass445.05
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESO=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc3ncncc3s2)CC1
InChIInChI=1S/C16H14F3N5O3S2/c17-16(18,19)27-11-1-3-12(4-2-11)29(25,26)24-7-5-23(6-8-24)15-22-14-13(28-15)9-20-10-21-14/h1-4,9-10H,5-8H2
InChIKeyCNTDBGFBGHBLMQ-UHFFFAOYSA-N
XLogP2.50
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (CID 141192903) is 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc3ncncc3s2)CC1.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is CNTDBGFBGHBLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N5O3S2/c17-16(18,19)27-11-1-3-12(4-2-11)29(25,26)24-7-5-23(6-8-24)15-22-14-13(28-15)9-20-10-21-14/h1-4,9-10H,5-8H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 445.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 141192903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).