propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H37N3O5S — CID 46147246

About propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46147246) has the molecular formula C35H37N3O5S and a molecular weight of 611.76 g/mol. Its IUPAC name is propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46147246
• Molecular Formula: C35H37N3O5S
• Molecular Weight: 611.76 g/mol
• Exact Mass: 611.25
• IUPAC Name: propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N(C)Cc4ccccc4)N32)ccc1OCc1ccccc1
• InChI: InChI=1S/C35H37N3O5S/c1-23(2)43-34(40)32-24(3)36-35-38(28(22-44-35)19-31(39)37(4)20-25-12-8-6-9-13-25)33(32)27-16-17-29(30(18-27)41-5)42-21-26-14-10-7-11-15-26/h6-18,22-23,33H,19-21H2,1-5H3
• InChIKey: PCEZXUUFHTYKNA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 80.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.76
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46147246) is propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SC=C(CC(=O)N(C)Cc4ccccc4)N32)ccc1OCc1ccccc1.

What is the InChIKey of propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is PCEZXUUFHTYKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O5S/c1-23(2)43-34(40)32-24(3)36-35-38(28(22-44-35)19-31(39)37(4)20-25-12-8-6-9-13-25)33(32)27-16-17-29(30(18-27)41-5)42-21-26-14-10-7-11-15-26/h6-18,22-23,33H,19-21H2,1-5H3.

What are the key properties of propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 611.76 g/mol, XLogP of 6.85, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46147246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).