prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H30N4O3S — CID 42828982

About prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828982) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828982
• Molecular Formula: C25H30N4O3S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.20
• IUPAC Name: prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2C1c1cccc(C)c1
• InChI: InChI=1S/C25H30N4O3S/c1-5-13-32-24(31)22-18(3)26-25-29(23(22)19-8-6-7-17(2)14-19)20(16-33-25)15-21(30)28-11-9-27(4)10-12-28/h5-8,14,16,23H,1,9-13,15H2,2-4H3
• InChIKey: XSAWVVGXHBGJEJ-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828982) is prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2C1c1cccc(C)c1.

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

The InChIKey is XSAWVVGXHBGJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-5-13-32-24(31)22-18(3)26-25-29(23(22)19-8-6-7-17(2)14-19)20(16-33-25)15-21(30)28-11-9-27(4)10-12-28/h5-8,14,16,23H,1,9-13,15H2,2-4H3.

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

prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 466.61 g/mol, XLogP of 3.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl 7-methyl-5-(3-methylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).