7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H25N3OS — CID 42996454

About 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 42996454) has the molecular formula C25H25N3OS and a molecular weight of 415.56 g/mol. Its IUPAC name is 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 42996454
• Molecular Formula: C25H25N3OS
• Molecular Weight: 415.56 g/mol
• Exact Mass: 415.17
• IUPAC Name: 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: O=c1cc(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)n12
• InChI: InChI=1S/C25H25N3OS/c29-24-16-22(26-25-28(24)23(18-30-25)21-9-5-2-6-10-21)17-27-13-11-20(12-14-27)15-19-7-3-1-4-8-19/h1-10,16,18,20H,11-15,17H2
• InChIKey: KKXQDXKLZOLUKR-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 37.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.56
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 42996454) is 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is O=c1cc(CN2CCC(Cc3ccccc3)CC2)nc2scc(-c3ccccc3)n12.

What is the InChIKey of 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is KKXQDXKLZOLUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3OS/c29-24-16-22(26-25-28(24)23(18-30-25)21-9-5-2-6-10-21)17-27-13-11-20(12-14-27)15-19-7-3-1-4-8-19/h1-10,16,18,20H,11-15,17H2.

What are the key properties of 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 415.56 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-benzylpiperidin-1-yl)methyl]-3-phenyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 42996454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).