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

C26H30ClN3O5S — CID 42828859

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

methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828859) has the molecular formula C26H30ClN3O5S and a molecular weight of 532.06 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828859
• Molecular Formula: C26H30ClN3O5S
• Molecular Weight: 532.06 g/mol
• Exact Mass: 531.16
• IUPAC Name: methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-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(c4ccc(Cl)cc4)N23)CC1
• InChI: InChI=1S/C26H30ClN3O5S/c1-4-20-22(25(33)34-3)23(16-6-8-18(27)9-7-16)30-19(15-36-26(30)28-20)14-21(31)29-12-10-17(11-13-29)24(32)35-5-2/h6-9,15,17,23H,4-5,10-14H2,1-3H3
• InChIKey: DVIKDWQVVBLNRJ-UHFFFAOYSA-N
• XLogP: 4.67
• 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	532.06
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828859) is methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-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(c4ccc(Cl)cc4)N23)CC1.

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

The InChIKey is DVIKDWQVVBLNRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN3O5S/c1-4-20-22(25(33)34-3)23(16-6-8-18(27)9-7-16)30-19(15-36-26(30)28-20)14-21(31)29-12-10-17(11-13-29)24(32)35-5-2/h6-9,15,17,23H,4-5,10-14H2,1-3H3.

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

methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 532.06 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).