ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H34N4O3S — CID 98432248

About ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98432248) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98432248
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1cc(C)ccc1C
• InChI: InChI=1S/C30H34N4O3S/c1-5-37-29(36)26-27(22-9-7-6-8-10-22)31-30-34(28(26)24-17-20(2)11-12-21(24)3)23(19-38-30)18-25(35)33-15-13-32(4)14-16-33/h6-12,17,19,28H,5,13-16,18H2,1-4H3/t28-/m1/s1
• InChIKey: FJKWBLRMTBVDFO-MUUNZHRXSA-N
• XLogP: 4.74
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98432248) is ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=C2SC=C(CC(=O)N3CCN(C)CC3)N2[C@@H]1c1cc(C)ccc1C.

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

The InChIKey is FJKWBLRMTBVDFO-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-5-37-29(36)26-27(22-9-7-6-8-10-22)31-30-34(28(26)24-17-20(2)11-12-21(24)3)23(19-38-30)18-25(35)33-15-13-32(4)14-16-33/h6-12,17,19,28H,5,13-16,18H2,1-4H3/t28-/m1/s1.

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

ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 530.69 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(2,5-dimethylphenyl)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98432248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).