2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H37N3O7S — CID 46145359

About 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46145359) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46145359
• Molecular Formula: C33H37N3O7S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.24
• IUPAC Name: 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)C(c4cccc(Oc5ccccc5)c4)N23)C1
• InChI: InChI=1S/C33H37N3O7S/c1-4-41-31(38)24-11-9-15-35(20-24)28(37)19-25-21-44-33-34-22(2)29(32(39)42-17-16-40-3)30(36(25)33)23-10-8-14-27(18-23)43-26-12-6-5-7-13-26/h5-8,10,12-14,18,21,24,30H,4,9,11,15-17,19-20H2,1-3H3
• InChIKey: SOKHPNKNCYIQBP-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 106.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
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-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46145359) is 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)C(c4cccc(Oc5ccccc5)c4)N23)C1.

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

The InChIKey is SOKHPNKNCYIQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-4-41-31(38)24-11-9-15-35(20-24)28(37)19-25-21-44-33-34-22(2)29(32(39)42-17-16-40-3)30(36(25)33)23-10-8-14-27(18-23)43-26-12-6-5-7-13-26/h5-8,10,12-14,18,21,24,30H,4,9,11,15-17,19-20H2,1-3H3.

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

2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46145359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).