methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H29N3O4S — CID 98234038

About methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98234038) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98234038
• Molecular Formula: C27H29N3O4S
• Molecular Weight: 491.61 g/mol
• Exact Mass: 491.19
• IUPAC Name: methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1
• InChI: InChI=1S/C27H29N3O4S/c1-5-22-24(26(32)34-4)25(19-12-9-13-21(14-19)33-3)30-20(17-35-27(30)28-22)15-23(31)29(2)16-18-10-7-6-8-11-18/h6-14,17,25H,5,15-16H2,1-4H3/t25-/m1/s1
• InChIKey: JPEPQVDYPXQHGM-RUZDIDTESA-N
• XLogP: 4.88
• TPSA: 71.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98234038) is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cccc(OC)c2)N2C(CC(=O)N(C)Cc3ccccc3)=CSC2=N1.

What is the InChIKey of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is JPEPQVDYPXQHGM-RUZDIDTESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-22-24(26(32)34-4)25(19-12-9-13-21(14-19)33-3)30-20(17-35-27(30)28-22)15-23(31)29(2)16-18-10-7-6-8-11-18/h6-14,17,25H,5,15-16H2,1-4H3/t25-/m1/s1.

What are the key properties of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 491.61 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98234038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).