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

C25H25ClN4O3S — CID 42833019

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

5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42833019) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42833019
• Molecular Formula: C25H25ClN4O3S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.13
• IUPAC Name: 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3OC)C(c3ccc(Cl)cc3)N12
• InChI: InChI=1S/C25H25ClN4O3S/c1-4-27-21(31)13-18-14-34-25-28-15(2)22(23(30(18)25)16-9-11-17(26)12-10-16)24(32)29-19-7-5-6-8-20(19)33-3/h5-12,14,23H,4,13H2,1-3H3,(H,27,31)(H,29,32)
• InChIKey: LTTVMPJMKZCSQX-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42833019) is 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCNC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3OC)C(c3ccc(Cl)cc3)N12.

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

The InChIKey is LTTVMPJMKZCSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-4-27-21(31)13-18-14-34-25-28-15(2)22(23(30(18)25)16-9-11-17(26)12-10-16)24(32)29-19-7-5-6-8-20(19)33-3/h5-12,14,23H,4,13H2,1-3H3,(H,27,31)(H,29,32).

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

5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-[2-(ethylamino)-2-oxoethyl]-N-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42833019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).