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

C30H39N3O5S — CID 42831696

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

tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42831696) has the molecular formula C30H39N3O5S and a molecular weight of 553.73 g/mol. Its IUPAC name is tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42831696
• Molecular Formula: C30H39N3O5S
• Molecular Weight: 553.73 g/mol
• Exact Mass: 553.26
• IUPAC Name: tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-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)(C)C)C(c4cc(C)ccc4C)N23)C1
• InChI: InChI=1S/C30H39N3O5S/c1-8-37-27(35)21-10-9-13-32(16-21)24(34)15-22-17-39-29-31-20(4)25(28(36)38-30(5,6)7)26(33(22)29)23-14-18(2)11-12-19(23)3/h11-12,14,17,21,26H,8-10,13,15-16H2,1-7H3
• InChIKey: VFDTYOZEOFPCRK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 88.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.73
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42831696) is tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-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)(C)C)C(c4cc(C)ccc4C)N23)C1.

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

The InChIKey is VFDTYOZEOFPCRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O5S/c1-8-37-27(35)21-10-9-13-32(16-21)24(34)15-22-17-39-29-31-20(4)25(28(36)38-30(5,6)7)26(33(22)29)23-14-18(2)11-12-19(23)3/h11-12,14,17,21,26H,8-10,13,15-16H2,1-7H3.

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

tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 553.73 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(2,5-dimethylphenyl)-3-[2-(3-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42831696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).