methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H36N4O3S — CID 46112140

About methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112140) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112140
• Molecular Formula: C27H36N4O3S
• Molecular Weight: 496.68 g/mol
• Exact Mass: 496.25
• IUPAC Name: methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cc(C)ccc2C)N2C(CC(=O)NCCN3CCCCC3)=CSC2=N1
• InChI: InChI=1S/C27H36N4O3S/c1-5-22-24(26(33)34-4)25(21-15-18(2)9-10-19(21)3)31-20(17-35-27(31)29-22)16-23(32)28-11-14-30-12-7-6-8-13-30/h9-10,15,17,25H,5-8,11-14,16H2,1-4H3,(H,28,32)
• InChIKey: VWGAFPNDLNFFAE-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.68
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112140) is methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cc(C)ccc2C)N2C(CC(=O)NCCN3CCCCC3)=CSC2=N1.

What is the InChIKey of methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VWGAFPNDLNFFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-5-22-24(26(33)34-4)25(21-15-18(2)9-10-19(21)3)31-20(17-35-27(31)29-22)16-23(32)28-11-14-30-12-7-6-8-13-30/h9-10,15,17,25H,5-8,11-14,16H2,1-4H3,(H,28,32).

What are the key properties of methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 496.68 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).