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

C27H33N3O5S — CID 98424953

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

methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98424953) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98424953
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(CC)=C(C(=O)OC)[C@H](c4ccc(C)cc4)N23)CC1
• InChI: InChI=1S/C27H33N3O5S/c1-5-21-23(26(33)34-4)24(18-9-7-17(3)8-10-18)30-20(16-36-27(30)28-21)15-22(31)29-13-11-19(12-14-29)25(32)35-6-2/h7-10,16,19,24H,5-6,11-15H2,1-4H3/t24-/m0/s1
• InChIKey: ZXMWAYYUZISNJR-DEOSSOPVSA-N
• XLogP: 4.32
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98424953) is methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(CC)=C(C(=O)OC)[C@H](c4ccc(C)cc4)N23)CC1.

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

The InChIKey is ZXMWAYYUZISNJR-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-5-21-23(26(33)34-4)24(18-9-7-17(3)8-10-18)30-20(16-36-27(30)28-21)15-22(31)29-13-11-19(12-14-29)25(32)35-6-2/h7-10,16,19,24H,5-6,11-15H2,1-4H3/t24-/m0/s1.

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

methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98424953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).