prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H34N4O4S — CID 98270710

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

prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98270710) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98270710
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H34N4O4S/c1-6-15-36-27(35)25-19(4)29-28-32(26(25)22-9-7-21(8-10-22)18(2)3)23(17-37-28)16-24(34)31-13-11-30(12-14-31)20(5)33/h6-10,17-18,26H,1,11-16H2,2-5H3/t26-/m1/s1
• InChIKey: JHMBQHCIKRTHNO-AREMUKBSSA-N
• XLogP: 4.19
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	4.19
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 (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98270710) is prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(C(C)=O)CC3)N2[C@@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is JHMBQHCIKRTHNO-AREMUKBSSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-6-15-36-27(35)25-19(4)29-28-32(26(25)22-9-7-21(8-10-22)18(2)3)23(17-37-28)16-24(34)31-13-11-30(12-14-31)20(5)33/h6-10,17-18,26H,1,11-16H2,2-5H3/t26-/m1/s1.

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

prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.67 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98270710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).