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

C24H30N4O3S — CID 46112058

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

methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112058) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 46112058
• Molecular Formula: C24H30N4O3S
• Molecular Weight: 454.60 g/mol
• Exact Mass: 454.20
• IUPAC Name: methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NC3CCN(C)CC3)=CSC2=N1
• InChI: InChI=1S/C24H30N4O3S/c1-4-19-21(23(30)31-3)22(16-8-6-5-7-9-16)28-18(15-32-24(28)26-19)14-20(29)25-17-10-12-27(2)13-11-17/h5-9,15,17,22H,4,10-14H2,1-3H3,(H,25,29)
• InChIKey: WLEJTHWQNWKXPY-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.60
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112058) is methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2ccccc2)N2C(CC(=O)NC3CCN(C)CC3)=CSC2=N1.

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

The InChIKey is WLEJTHWQNWKXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-4-19-21(23(30)31-3)22(16-8-6-5-7-9-16)28-18(15-32-24(28)26-19)14-20(29)25-17-10-12-27(2)13-11-17/h5-9,15,17,22H,4,10-14H2,1-3H3,(H,25,29).

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

methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 454.60 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-3-[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).