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

C31H30N4O3S — CID 42832948

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

5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42832948) has the molecular formula C31H30N4O3S and a molecular weight of 538.67 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42832948
• Molecular Formula: C31H30N4O3S
• Molecular Weight: 538.67 g/mol
• Exact Mass: 538.20
• IUPAC Name: 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)NC(C)c4ccccc4)N32)c1
• InChI: InChI=1S/C31H30N4O3S/c1-20(22-11-6-4-7-12-22)32-27(36)18-25-19-39-31-33-21(2)28(30(37)34-24-14-8-5-9-15-24)29(35(25)31)23-13-10-16-26(17-23)38-3/h4-17,19-20,29H,18H2,1-3H3,(H,32,36)(H,34,37)
• InChIKey: HSCRTULWPGNWBH-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.67
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42832948) is 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=C3SC=C(CC(=O)NC(C)c4ccccc4)N32)c1.

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

The InChIKey is HSCRTULWPGNWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O3S/c1-20(22-11-6-4-7-12-22)32-27(36)18-25-19-39-31-33-21(2)28(30(37)34-24-14-8-5-9-15-24)29(35(25)31)23-13-10-16-26(17-23)38-3/h4-17,19-20,29H,18H2,1-3H3,(H,32,36)(H,34,37).

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

5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 538.67 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42832948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).