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

C29H25ClN4O2S — CID 42832917

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

3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42832917) has the molecular formula C29H25ClN4O2S and a molecular weight of 529.07 g/mol. Its IUPAC name is 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42832917
• Molecular Formula: C29H25ClN4O2S
• Molecular Weight: 529.07 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C29H25ClN4O2S/c1-19-26(28(36)33-23-10-6-3-7-11-23)27(21-12-14-22(30)15-13-21)34-24(18-37-29(34)32-19)16-25(35)31-17-20-8-4-2-5-9-20/h2-15,18,27H,16-17H2,1H3,(H,31,35)(H,33,36)
• InChIKey: PQYSTQSBILMFJO-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.07
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42832917) is 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2ccccc2)C(c2ccc(Cl)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.

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

The InChIKey is PQYSTQSBILMFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25ClN4O2S/c1-19-26(28(36)33-23-10-6-3-7-11-23)27(21-12-14-22(30)15-13-21)34-24(18-37-29(34)32-19)16-25(35)31-17-20-8-4-2-5-9-20/h2-15,18,27H,16-17H2,1H3,(H,31,35)(H,33,36).

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

3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 529.07 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42832917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).