2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H33N3O7S — CID 42830627

About 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830627) has the molecular formula C34H33N3O7S and a molecular weight of 627.72 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42830627
• Molecular Formula: C34H33N3O7S
• Molecular Weight: 627.72 g/mol
• Exact Mass: 627.20
• IUPAC Name: 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2C1c1cccc(OCc2ccccc2)c1
• InChI: InChI=1S/C34H33N3O7S/c1-22-31(33(39)41-14-13-40-2)32(25-9-6-10-27(16-25)42-19-23-7-4-3-5-8-23)37-26(20-45-34(37)36-22)17-30(38)35-18-24-11-12-28-29(15-24)44-21-43-28/h3-12,15-16,20,32H,13-14,17-19,21H2,1-2H3,(H,35,38)
• InChIKey: HTTWNHPXEWTWMR-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 107.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.72
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830627) is 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccc4c(c3)OCO4)N2C1c1cccc(OCc2ccccc2)c1.

What is the InChIKey of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HTTWNHPXEWTWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N3O7S/c1-22-31(33(39)41-14-13-40-2)32(25-9-6-10-27(16-25)42-19-23-7-4-3-5-8-23)37-26(20-45-34(37)36-22)17-30(38)35-18-24-11-12-28-29(15-24)44-21-43-28/h3-12,15-16,20,32H,13-14,17-19,21H2,1-2H3,(H,35,38).

What are the key properties of 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 627.72 g/mol, XLogP of 5.47, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).