[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

C25H25N3O4S — CID 38170485

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (PubChem CID 38170485) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
• PubChem CID: 38170485
• Molecular Formula: C25H25N3O4S
• Molecular Weight: 463.56 g/mol
• Exact Mass: 463.16
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
• SMILES: Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccc(N3CCCC3=O)cc2)cs1
• InChI: InChI=1S/C25H25N3O4S/c1-17-5-2-3-6-21(17)27-22(29)14-23-26-19(16-33-23)15-32-25(31)13-18-8-10-20(11-9-18)28-12-4-7-24(28)30/h2-3,5-6,8-11,16H,4,7,12-15H2,1H3,(H,27,29)
• InChIKey: HAHIBDGCAMQFJL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.56
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate (CID 38170485) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)Cc2ccc(N3CCCC3=O)cc2)cs1.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?

The InChIKey is HAHIBDGCAMQFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-17-5-2-3-6-21(17)27-22(29)14-23-26-19(16-33-23)15-32-25(31)13-18-8-10-20(11-9-18)28-12-4-7-24(28)30/h2-3,5-6,8-11,16H,4,7,12-15H2,1H3,(H,27,29).

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate has a molecular weight of 463.56 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate is sourced from PubChem (CID 38170485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).