N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C34H36N4O3S — CID 46000056

About N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 46000056) has the molecular formula C34H36N4O3S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 46000056
• Molecular Formula: C34H36N4O3S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.25
• IUPAC Name: N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)NC(C)c4ccccc4)N3C2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C34H36N4O3S/c1-21(2)24-11-13-26(14-12-24)32-31(33(40)37-27-15-17-29(41-5)18-16-27)23(4)36-34-38(32)28(20-42-34)19-30(39)35-22(3)25-9-7-6-8-10-25/h6-18,20-22,32H,19H2,1-5H3,(H,35,39)(H,37,40)
• InChIKey: CNOHFFJEZCXKRL-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 46000056) is N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)N=C3SC=C(CC(=O)NC(C)c4ccccc4)N3C2c2ccc(C(C)C)cc2)cc1.

What is the InChIKey of N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is CNOHFFJEZCXKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O3S/c1-21(2)24-11-13-26(14-12-24)32-31(33(40)37-27-15-17-29(41-5)18-16-27)23(4)36-34-38(32)28(20-42-34)19-30(39)35-22(3)25-9-7-6-8-10-25/h6-18,20-22,32H,19H2,1-5H3,(H,35,39)(H,37,40).

What are the key properties of N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 580.75 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 46000056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).