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

C25H32N4O4S — CID 42882532

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

methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42882532) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42882532
• Molecular Formula: C25H32N4O4S
• Molecular Weight: 484.62 g/mol
• Exact Mass: 484.21
• IUPAC Name: methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc(OC)c2)N2C(CC(=O)N3CCCN(C)CC3)=CSC2=N1
• InChI: InChI=1S/C25H32N4O4S/c1-5-20-22(24(31)33-4)23(17-8-6-9-19(14-17)32-3)29-18(16-34-25(29)26-20)15-21(30)28-11-7-10-27(2)12-13-28/h6,8-9,14,16,23H,5,7,10-13,15H2,1-4H3
• InChIKey: PHOBTAOIWSZTMG-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 74.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.62
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42882532) is methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)C(c2cccc(OC)c2)N2C(CC(=O)N3CCCN(C)CC3)=CSC2=N1.

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

The InChIKey is PHOBTAOIWSZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-5-20-22(24(31)33-4)23(17-8-6-9-19(14-17)32-3)29-18(16-34-25(29)26-20)15-21(30)28-11-7-10-27(2)12-13-28/h6,8-9,14,16,23H,5,7,10-13,15H2,1-4H3.

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

methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42882532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).