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

C31H29ClN4O3S — CID 42833018

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

5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42833018) has the molecular formula C31H29ClN4O3S and a molecular weight of 573.12 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42833018
• Molecular Formula: C31H29ClN4O3S
• Molecular Weight: 573.12 g/mol
• Exact Mass: 572.16
• IUPAC Name: 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)c3ccccc3)N2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C31H29ClN4O3S/c1-19(21-9-5-4-6-10-21)33-27(37)17-24-18-40-31-34-20(2)28(29(36(24)31)22-13-15-23(32)16-14-22)30(38)35-25-11-7-8-12-26(25)39-3/h4-16,18-19,29H,17H2,1-3H3,(H,33,37)(H,35,38)
• InChIKey: HPMLWAUQQGIWLX-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.12
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42833018) is 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1ccccc1NC(=O)C1=C(C)N=C2SC=C(CC(=O)NC(C)c3ccccc3)N2C1c1ccc(Cl)cc1.

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

The InChIKey is HPMLWAUQQGIWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4O3S/c1-19(21-9-5-4-6-10-21)33-27(37)17-24-18-40-31-34-20(2)28(29(36(24)31)22-13-15-23(32)16-14-22)30(38)35-25-11-7-8-12-26(25)39-3/h4-16,18-19,29H,17H2,1-3H3,(H,33,37)(H,35,38).

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

5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 573.12 g/mol, XLogP of 6.83, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-N-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(1-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42833018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).