7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C25H27N3OS — CID 46357949

About 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46357949) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 46357949
• Molecular Formula: C25H27N3OS
• Molecular Weight: 417.58 g/mol
• Exact Mass: 417.19
• IUPAC Name: 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
• SMILES: Cc1csc2nc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc(=O)n12
• InChI: InChI=1S/C25H27N3OS/c1-18(2)22-11-9-21(10-12-22)15-27(14-20-7-5-4-6-8-20)16-23-13-24(29)28-19(3)17-30-25(28)26-23/h4-13,17-18H,14-16H2,1-3H3
• InChIKey: BQYGQZQYLUFJGD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 37.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 46357949) is 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

What is the SMILES notation for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The canonical SMILES for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc(CN(Cc3ccccc3)Cc3ccc(C(C)C)cc3)cc(=O)n12.

What is the InChIKey of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

The InChIKey is BQYGQZQYLUFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c1-18(2)22-11-9-21(10-12-22)15-27(14-20-7-5-4-6-8-20)16-23-13-24(29)28-19(3)17-30-25(28)26-23/h4-13,17-18H,14-16H2,1-3H3.

What are the key properties of 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one?

7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 417.58 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46357949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).