[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

C24H26N2O4S — CID 16559062

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (PubChem CID 16559062) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
• PubChem CID: 16559062
• Molecular Formula: C24H26N2O4S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.16
• IUPAC Name: [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate
• SMILES: COc1cccc(CNC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)c1
• InChI: InChI=1S/C24H26N2O4S/c1-29-18-8-6-7-17(13-18)15-25-21(27)16-30-23(28)24(11-4-5-12-24)14-22-26-19-9-2-3-10-20(19)31-22/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,25,27)
• InChIKey: REEUQFCDLNEYBJ-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate (CID 16559062) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate.

What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is COc1cccc(CNC(=O)COC(=O)C2(Cc3nc4ccccc4s3)CCCC2)c1.

What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

The InChIKey is REEUQFCDLNEYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-29-18-8-6-7-17(13-18)15-25-21(27)16-30-23(28)24(11-4-5-12-24)14-22-26-19-9-2-3-10-20(19)31-22/h2-3,6-10,13H,4-5,11-12,14-16H2,1H3,(H,25,27).

What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate?

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate has a molecular weight of 438.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-(1,3-benzothiazol-2-ylmethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 16559062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).