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

C31H36N8O2S — CID 91808707

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

N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 91808707) has the molecular formula C31H36N8O2S and a molecular weight of 584.75 g/mol. Its IUPAC name is N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 91808707
• Molecular Formula: C31H36N8O2S
• Molecular Weight: 584.75 g/mol
• Exact Mass: 584.27
• IUPAC Name: N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]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(Cn2ccnc2C)c1
• InChI: InChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,16-18,32H,5-6,12-15,19-21H2,1H3,(H2,33,35,40)(H,36,38,41)/b32-26+
• InChIKey: FKWAPTAZKOGWII-HMZBKAONSA-N
• XLogP: 4.91
• TPSA: 152.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.75
LogP ≤ 5	4.91
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-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 91808707) is N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]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-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]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(Cn2ccnc2C)c1.

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

The InChIKey is FKWAPTAZKOGWII-HMZBKAONSA-N. The full InChI is InChI=1S/C31H36N8O2S/c1-22-34-16-17-39(22)21-25-11-7-10-24(18-25)20-28(40)35-27(33)15-14-26(32)12-5-6-13-30-37-38-31(42-30)36-29(41)19-23-8-3-2-4-9-23/h2-4,7-11,16-18,32H,5-6,12-15,19-21H2,1H3,(H2,33,35,40)(H,36,38,41)/b32-26+.

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

N-[5-[8-amino-5-imino-8-[2-[3-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 584.75 g/mol, XLogP of 4.91, 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-[(2-methylimidazol-1-yl)methyl]phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 91808707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).