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

C23H26FN3O4S — CID 42828792

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

2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42828792) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 42828792
• Molecular Formula: C23H26FN3O4S
• Molecular Weight: 459.54 g/mol
• Exact Mass: 459.16
• IUPAC Name: 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2C1c1cccc(F)c1
• InChI: InChI=1S/C23H26FN3O4S/c1-14-20(22(29)31-9-8-30-2)21(16-4-3-5-17(24)10-16)27-18(13-32-23(27)26-14)11-19(28)25-12-15-6-7-15/h3-5,10,13,15,21H,6-9,11-12H2,1-2H3,(H,25,28)
• InChIKey: DSKMSPSCPUUPFT-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.54
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42828792) is 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COCCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC3CC3)N2C1c1cccc(F)c1.

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

The InChIKey is DSKMSPSCPUUPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c1-14-20(22(29)31-9-8-30-2)21(16-4-3-5-17(24)10-16)27-18(13-32-23(27)26-14)11-19(28)25-12-15-6-7-15/h3-5,10,13,15,21H,6-9,11-12H2,1-2H3,(H,25,28).

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

2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42828792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).