(5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C33H34N4O3S — CID 98340847

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

(5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98340847) has the molecular formula C33H34N4O3S and a molecular weight of 566.73 g/mol. Its IUPAC name is (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98340847
• Molecular Formula: C33H34N4O3S
• Molecular Weight: 566.73 g/mol
• Exact Mass: 566.24
• IUPAC Name: (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-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)NCc4ccccc4)N3[C@H]2c2ccc(C(C)C)cc2)cc1
• InChI: InChI=1S/C33H34N4O3S/c1-21(2)24-10-12-25(13-11-24)31-30(32(39)36-26-14-16-28(40-4)17-15-26)22(3)35-33-37(31)27(20-41-33)18-29(38)34-19-23-8-6-5-7-9-23/h5-17,20-21,31H,18-19H2,1-4H3,(H,34,38)(H,36,39)/t31-/m0/s1
• InChIKey: RGAYJOVZWNSPMT-HKBQPEDESA-N
• XLogP: 6.74
• TPSA: 83.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.73
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98340847) is (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-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)NCc4ccccc4)N3[C@H]2c2ccc(C(C)C)cc2)cc1.

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

The InChIKey is RGAYJOVZWNSPMT-HKBQPEDESA-N. The full InChI is InChI=1S/C33H34N4O3S/c1-21(2)24-10-12-25(13-11-24)31-30(32(39)36-26-14-16-28(40-4)17-15-26)22(3)35-33-37(31)27(20-41-33)18-29(38)34-19-23-8-6-5-7-9-23/h5-17,20-21,31H,18-19H2,1-4H3,(H,34,38)(H,36,39)/t31-/m0/s1.

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

(5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 566.73 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[2-(benzylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).