5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H19F3N4O2S — CID 164906021

About 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 164906021) has the molecular formula C18H19F3N4O2S and a molecular weight of 412.44 g/mol. Its IUPAC name is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 164906021
• Molecular Formula: C18H19F3N4O2S
• Molecular Weight: 412.44 g/mol
• Exact Mass: 412.12
• IUPAC Name: 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
• SMILES: CC1=NC2N=C(N3CCC(Oc4ccccc4C(F)(F)F)CC3)SC2C(=O)N1
• InChI: InChI=1S/C18H19F3N4O2S/c1-10-22-15-14(16(26)23-10)28-17(24-15)25-8-6-11(7-9-25)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,11,14-15H,6-9H2,1H3,(H,22,23,26)
• InChIKey: AEROBEFSJPPWEN-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.44
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 164906021) is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is CC1=NC2N=C(N3CCC(Oc4ccccc4C(F)(F)F)CC3)SC2C(=O)N1.

What is the InChIKey of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

The InChIKey is AEROBEFSJPPWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2S/c1-10-22-15-14(16(26)23-10)28-17(24-15)25-8-6-11(7-9-25)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,11,14-15H,6-9H2,1H3,(H,22,23,26).

What are the key properties of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one?

5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 412.44 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 164906021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).