2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide

C25H28ClN3O5S — CID 132621835

About 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide

2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide (PubChem CID 132621835) has the molecular formula C25H28ClN3O5S and a molecular weight of 518.04 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

• Compound Name: 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
• PubChem CID: 132621835
• Molecular Formula: C25H28ClN3O5S
• Molecular Weight: 518.04 g/mol
• Exact Mass: 517.14
• IUPAC Name: 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide
• SMILES: CC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C25H28ClN3O5S/c1-17(24(31)27-19-9-3-4-10-19)28(16-18-8-2-6-12-21(18)26)23(30)14-15-29-25(32)20-11-5-7-13-22(20)35(29,33)34/h2,5-8,11-13,17,19H,3-4,9-10,14-16H2,1H3,(H,27,31)
• InChIKey: MQKSLFRYTVCBFX-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.04
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?

The IUPAC name of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide (CID 132621835) is 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide.

What is the SMILES notation for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?

The canonical SMILES for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CCN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?

The InChIKey is MQKSLFRYTVCBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O5S/c1-17(24(31)27-19-9-3-4-10-19)28(16-18-8-2-6-12-21(18)26)23(30)14-15-29-25(32)20-11-5-7-13-22(20)35(29,33)34/h2,5-8,11-13,17,19H,3-4,9-10,14-16H2,1H3,(H,27,31).

What are the key properties of 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide?

2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide has a molecular weight of 518.04 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-chlorophenyl)methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 132621835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).