propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H35N3O5S — CID 42831746

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

propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831746) has the molecular formula C30H35N3O5S and a molecular weight of 549.69 g/mol. Its IUPAC name is propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831746
• Molecular Formula: C30H35N3O5S
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.23
• IUPAC Name: propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-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)NC(C)C)N32)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H35N3O5S/c1-18(2)31-26(34)15-23-17-39-30-32-20(5)27(29(35)38-19(3)4)28(33(23)30)22-12-13-24(25(14-22)36-6)37-16-21-10-8-7-9-11-21/h7-14,17-19,28H,15-16H2,1-6H3,(H,31,34)
• InChIKey: GLBYWTIHFAWOKB-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831746) is propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-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)NC(C)C)N32)ccc1OCc1ccccc1.

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

The InChIKey is GLBYWTIHFAWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5S/c1-18(2)31-26(34)15-23-17-39-30-32-20(5)27(29(35)38-19(3)4)28(33(23)30)22-12-13-24(25(14-22)36-6)37-16-21-10-8-7-9-11-21/h7-14,17-19,28H,15-16H2,1-6H3,(H,31,34).

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

propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 5.72, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-[2-oxo-2-(propan-2-ylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).