N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

C28H34N6O4S2 — CID 123993773

About N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide

N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 123993773) has the molecular formula C28H34N6O4S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 123993773
• Molecular Formula: C28H34N6O4S2
• Molecular Weight: 582.75 g/mol
• Exact Mass: 582.21
• IUPAC Name: N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• SMILES: [H]/N=C(\CCCCc1nnc(NC(=O)Cc2ccccc2)s1)CC/C(N)=N\C(=O)Cc1cccc(CS(C)(=O)=O)c1
• InChI: InChI=1S/C28H34N6O4S2/c1-40(37,38)19-22-11-7-10-21(16-22)18-25(35)31-24(30)15-14-23(29)12-5-6-13-27-33-34-28(39-27)32-26(36)17-20-8-3-2-4-9-20/h2-4,7-11,16,29H,5-6,12-15,17-19H2,1H3,(H2,30,31,35)(H,32,34,36)/b29-23+
• InChIKey: SWNLNJIOMOGTJP-BYNJWEBRSA-N
• XLogP: 3.90
• TPSA: 168.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.75
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 123993773) is N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

What is the SMILES notation for N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is [H]/N=C(\CCCCc1nnc(NC(=O)Cc2ccccc2)s1)CC/C(N)=N\C(=O)Cc1cccc(CS(C)(=O)=O)c1.

What is the InChIKey of N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The InChIKey is SWNLNJIOMOGTJP-BYNJWEBRSA-N. The full InChI is InChI=1S/C28H34N6O4S2/c1-40(37,38)19-22-11-7-10-21(16-22)18-25(35)31-24(30)15-14-23(29)12-5-6-13-27-33-34-28(39-27)32-26(36)17-20-8-3-2-4-9-20/h2-4,7-11,16,29H,5-6,12-15,17-19H2,1H3,(H2,30,31,35)(H,32,34,36)/b29-23+.

What are the key properties of N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 582.75 g/mol, XLogP of 3.90, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[8-amino-5-imino-8-[2-[3-(methylsulfonylmethyl)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 123993773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).