[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C23H24N6O4S — CID 55367271

About [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 55367271) has the molecular formula C23H24N6O4S and a molecular weight of 480.55 g/mol. Its IUPAC name is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

• Compound Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• PubChem CID: 55367271
• Molecular Formula: C23H24N6O4S
• Molecular Weight: 480.55 g/mol
• Exact Mass: 480.16
• IUPAC Name: [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
• SMILES: COc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2c(C)nc3ncnn3c2C)cs1
• InChI: InChI=1S/C23H24N6O4S/c1-14-17(15(2)29-23(26-14)24-13-25-29)8-9-22(31)33-11-16-12-34-21(27-16)10-20(30)28-18-6-4-5-7-19(18)32-3/h4-7,12-13H,8-11H2,1-3H3,(H,28,30)
• InChIKey: LSJCRTWTVITKAQ-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 120.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.55
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The IUPAC name of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 55367271) is [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

What is the SMILES notation for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The canonical SMILES for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is COc1ccccc1NC(=O)Cc1nc(COC(=O)CCc2c(C)nc3ncnn3c2C)cs1.

What is the InChIKey of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

The InChIKey is LSJCRTWTVITKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4S/c1-14-17(15(2)29-23(26-14)24-13-25-29)8-9-22(31)33-11-16-12-34-21(27-16)10-20(30)28-18-6-4-5-7-19(18)32-3/h4-7,12-13H,8-11H2,1-3H3,(H,28,30).

What are the key properties of [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?

[2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 480.55 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methoxyanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 55367271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).