N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

C25H28FN3O5S — CID 132619598

About N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (PubChem CID 132619598) has the molecular formula C25H28FN3O5S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• PubChem CID: 132619598
• Molecular Formula: C25H28FN3O5S
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.17
• IUPAC Name: N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• SMILES: CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C25H28FN3O5S/c1-2-21(24(31)27-19-7-3-4-8-19)28(15-17-11-13-18(26)14-12-17)23(30)16-29-25(32)20-9-5-6-10-22(20)35(29,33)34/h5-6,9-14,19,21H,2-4,7-8,15-16H2,1H3,(H,27,31)
• InChIKey: RIICHEVPZOGHIS-UHFFFAOYSA-N
• XLogP: 2.84
• 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	501.58
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The IUPAC name of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (CID 132619598) is N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The canonical SMILES for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is CCC(C(=O)NC1CCCC1)N(Cc1ccc(F)cc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The InChIKey is RIICHEVPZOGHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O5S/c1-2-21(24(31)27-19-7-3-4-8-19)28(15-17-11-13-18(26)14-12-17)23(30)16-29-25(32)20-9-5-6-10-22(20)35(29,33)34/h5-6,9-14,19,21H,2-4,7-8,15-16H2,1H3,(H,27,31).

What are the key properties of N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide has a molecular weight of 501.58 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[(4-fluorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132619598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).