N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

C28H22N4O2S — CID 505096

About N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide

N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (PubChem CID 505096) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

Molecular Properties

• Compound Name: N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• PubChem CID: 505096
• Molecular Formula: C28H22N4O2S
• Molecular Weight: 478.58 g/mol
• Exact Mass: 478.15
• IUPAC Name: N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide
• SMILES: Cc1csc(-c2cccc(N(Cc3ccc4ccccc4c3)C(=O)CC(=O)c3ncccn3)c2)n1
• InChI: InChI=1S/C28H22N4O2S/c1-19-18-35-28(31-19)23-8-4-9-24(15-23)32(26(34)16-25(33)27-29-12-5-13-30-27)17-20-10-11-21-6-2-3-7-22(21)14-20/h2-15,18H,16-17H2,1H3
• InChIKey: MYGZROBDZUNTSL-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 76.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.58
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The IUPAC name of N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide (CID 505096) is N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide.

What is the SMILES notation for N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The canonical SMILES for N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is Cc1csc(-c2cccc(N(Cc3ccc4ccccc4c3)C(=O)CC(=O)c3ncccn3)c2)n1.

What is the InChIKey of N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

The InChIKey is MYGZROBDZUNTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-19-18-35-28(31-19)23-8-4-9-24(15-23)32(26(34)16-25(33)27-29-12-5-13-30-27)17-20-10-11-21-6-2-3-7-22(21)14-20/h2-15,18H,16-17H2,1H3.

What are the key properties of N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide?

N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide has a molecular weight of 478.58 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]-N-(naphthalen-2-ylmethyl)-3-oxo-3-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 505096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).