7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C22H25N3O3S — CID 47056919

About 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 47056919) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 47056919
• Molecular Formula: C22H25N3O3S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.16
• IUPAC Name: 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: CC1(C)Cc2cccc(OC3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2O1
• InChI: InChI=1S/C22H25N3O3S/c1-22(2)13-15-4-3-5-18(20(15)28-22)27-17-6-8-24(9-7-17)14-16-12-19(26)25-10-11-29-21(25)23-16/h3-5,10-12,17H,6-9,13-14H2,1-2H3
• InChIKey: XCYUBMKMOKXHOY-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 56.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 47056919) is 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CC1(C)Cc2cccc(OC3CCN(Cc4cc(=O)n5ccsc5n4)CC3)c2O1.

What is the InChIKey of 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is XCYUBMKMOKXHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-22(2)13-15-4-3-5-18(20(15)28-22)27-17-6-8-24(9-7-17)14-16-12-19(26)25-10-11-29-21(25)23-16/h3-5,10-12,17H,6-9,13-14H2,1-2H3.

What are the key properties of 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.53 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]piperidin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 47056919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).