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

C16H14F3N5O3S2 — CID 141192903

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 Name: 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
• PubChem CID: 141192903
• Molecular Formula: C16H14F3N5O3S2
• Molecular Weight: 445.45 g/mol
• Exact Mass: 445.05
• IUPAC Name: 2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
• SMILES: O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCN(c2nc3ncncc3s2)CC1
• InChI: 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
• InChIKey: CNTDBGFBGHBLMQ-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 88.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.45
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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).