methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24FN3O4S — CID 98154876

About methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98154876) has the molecular formula C25H24FN3O4S and a molecular weight of 481.55 g/mol. Its IUPAC name is methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98154876
• Molecular Formula: C25H24FN3O4S
• Molecular Weight: 481.55 g/mol
• Exact Mass: 481.15
• IUPAC Name: methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C25H24FN3O4S/c1-15-22(24(31)33-3)23(17-7-5-9-20(11-17)32-2)29-19(14-34-25(29)28-15)12-21(30)27-13-16-6-4-8-18(26)10-16/h4-11,14,23H,12-13H2,1-3H3,(H,27,30)/t23-/m0/s1
• InChIKey: TYLQGCVBFZWMJN-QHCPKHFHSA-N
• XLogP: 4.29
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.55
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98154876) is methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3cccc(F)c3)N2[C@H]1c1cccc(OC)c1.

What is the InChIKey of methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is TYLQGCVBFZWMJN-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24FN3O4S/c1-15-22(24(31)33-3)23(17-7-5-9-20(11-17)32-2)29-19(14-34-25(29)28-15)12-21(30)27-13-16-6-4-8-18(26)10-16/h4-11,14,23H,12-13H2,1-3H3,(H,27,30)/t23-/m0/s1.

What are the key properties of methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98154876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).