N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

C23H27N3O5S — CID 132675610

About N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide

N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (PubChem CID 132675610) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• PubChem CID: 132675610
• Molecular Formula: C23H27N3O5S
• Molecular Weight: 457.55 g/mol
• Exact Mass: 457.17
• IUPAC Name: N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide
• SMILES: CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O
• InChI: InChI=1S/C23H27N3O5S/c1-3-19(22(28)24-4-2)25(15-14-17-10-6-5-7-11-17)21(27)16-26-23(29)18-12-8-9-13-20(18)32(26,30)31/h5-13,19H,3-4,14-16H2,1-2H3,(H,24,28)
• InChIKey: WGOAECCGJHRSGF-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.55
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The IUPAC name of N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide (CID 132675610) is N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The canonical SMILES for N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is CCNC(=O)C(CC)N(CCc1ccccc1)C(=O)CN1C(=O)c2ccccc2S1(=O)=O.

What is the InChIKey of N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

The InChIKey is WGOAECCGJHRSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-3-19(22(28)24-4-2)25(15-14-17-10-6-5-7-11-17)21(27)16-26-23(29)18-12-8-9-13-20(18)32(26,30)31/h5-13,19H,3-4,14-16H2,1-2H3,(H,24,28).

What are the key properties of N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide?

N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide has a molecular weight of 457.55 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[2-phenylethyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]butanamide is sourced from PubChem (CID 132675610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).