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

C33H37N3O7S — CID 46146585

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

methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46146585) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46146585
• Molecular Formula: C33H37N3O7S
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.24
• IUPAC Name: methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)C(c4ccc(OCc5ccccc5)c(OC)c4)N23)C1
• InChI: InChI=1S/C33H37N3O7S/c1-5-42-31(38)24-12-9-15-35(18-24)28(37)17-25-20-44-33-34-21(2)29(32(39)41-4)30(36(25)33)23-13-14-26(27(16-23)40-3)43-19-22-10-7-6-8-11-22/h6-8,10-11,13-14,16,20,24,30H,5,9,12,15,17-19H2,1-4H3
• InChIKey: PUGQZHLJKNZSFA-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 106.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46146585) is methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-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 methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)C(c4ccc(OCc5ccccc5)c(OC)c4)N23)C1.

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

The InChIKey is PUGQZHLJKNZSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-5-42-31(38)24-12-9-15-35(18-24)28(37)17-25-20-44-33-34-21(2)29(32(39)41-4)30(36(25)33)23-13-14-26(27(16-23)40-3)43-19-22-10-7-6-8-11-22/h6-8,10-11,13-14,16,20,24,30H,5,9,12,15,17-19H2,1-4H3.

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

methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46146585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).