[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate

C25H25ClN2O3S — CID 16528452

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate (PubChem CID 16528452) has the molecular formula C25H25ClN2O3S and a molecular weight of 469.01 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
• PubChem CID: 16528452
• Molecular Formula: C25H25ClN2O3S
• Molecular Weight: 469.01 g/mol
• Exact Mass: 468.13
• IUPAC Name: [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
• SMILES: Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cs1
• InChI: InChI=1S/C25H25ClN2O3S/c1-17-6-2-3-7-21(17)28-22(29)14-23-27-20(16-32-23)15-31-24(30)25(12-4-5-13-25)18-8-10-19(26)11-9-18/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,28,29)
• InChIKey: GUFFHKSOCFPJML-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.01
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate?

The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate (CID 16528452) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate.

What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate?

The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)C2(c3ccc(Cl)cc3)CCCC2)cs1.

What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate?

The InChIKey is GUFFHKSOCFPJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O3S/c1-17-6-2-3-7-21(17)28-22(29)14-23-27-20(16-32-23)15-31-24(30)25(12-4-5-13-25)18-8-10-19(26)11-9-18/h2-3,6-11,16H,4-5,12-15H2,1H3,(H,28,29).

What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate?

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate has a molecular weight of 469.01 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16528452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).