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

C30H38N6O5S2 — CID 91808710

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

N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (PubChem CID 91808710) has the molecular formula C30H38N6O5S2 and a molecular weight of 626.81 g/mol. Its IUPAC name is N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
• PubChem CID: 91808710
• Molecular Formula: C30H38N6O5S2
• Molecular Weight: 626.81 g/mol
• Exact Mass: 626.23
• IUPAC Name: N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)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(OCCCS(C)(=O)=O)c1
• InChI: InChI=1S/C30H38N6O5S2/c1-43(39,40)18-8-17-41-25-13-7-11-23(19-25)21-27(37)33-26(32)16-15-24(31)12-5-6-14-29-35-36-30(42-29)34-28(38)20-22-9-3-2-4-10-22/h2-4,7,9-11,13,19,31H,5-6,8,12,14-18,20-21H2,1H3,(H2,32,33,37)(H,34,36,38)/b31-24+
• InChIKey: ZZAJINAWOBFPRF-QFMPWRQOSA-N
• XLogP: 4.17
• TPSA: 177.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.81
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The IUPAC name of N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide (CID 91808710) is N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)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-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide?

The canonical SMILES for N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)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(OCCCS(C)(=O)=O)c1.

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

The InChIKey is ZZAJINAWOBFPRF-QFMPWRQOSA-N. The full InChI is InChI=1S/C30H38N6O5S2/c1-43(39,40)18-8-17-41-25-13-7-11-23(19-25)21-27(37)33-26(32)16-15-24(31)12-5-6-14-29-35-36-30(42-29)34-28(38)20-22-9-3-2-4-10-22/h2-4,7,9-11,13,19,31H,5-6,8,12,14-18,20-21H2,1H3,(H2,32,33,37)(H,34,36,38)/b31-24+.

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

N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide has a molecular weight of 626.81 g/mol, XLogP of 4.17, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[8-amino-5-imino-8-[2-[3-(3-methylsulfonylpropoxy)phenyl]acetyl]iminooctyl]-1,3,4-thiadiazol-2-yl]-2-phenylacetamide is sourced from PubChem (CID 91808710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).