N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

C31H40N6O4S2 — CID 74982818

About N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (PubChem CID 74982818) has the molecular formula C31H40N6O4S2 and a molecular weight of 624.83 g/mol. Its IUPAC name is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
• PubChem CID: 74982818
• Molecular Formula: C31H40N6O4S2
• Molecular Weight: 624.83 g/mol
• Exact Mass: 624.26
• IUPAC Name: N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide
• SMILES: CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1
• InChI: InChI=1S/C31H40N6O4S2/c1-2-3-18-43(40,41)22-25-13-9-12-24(19-25)21-29(39)35-31-37-36-30(42-31)15-8-7-14-26(32)16-17-27(33)34-28(38)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22,32-33H2,1H3,(H,34,38)(H,35,37,39)/b26-16-,27-17+
• InChIKey: UJRVPRWNUBBSMD-WVZLMVLXSA-N
• XLogP: 4.15
• TPSA: 170.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.83
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The IUPAC name of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide (CID 74982818) is N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide.

What is the SMILES notation for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The canonical SMILES for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is CCCCS(=O)(=O)Cc1cccc(CC(=O)Nc2nnc(CCCC/C(N)=C/C=C(\N)NC(=O)Cc3ccccc3)s2)c1.

What is the InChIKey of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

The InChIKey is UJRVPRWNUBBSMD-WVZLMVLXSA-N. The full InChI is InChI=1S/C31H40N6O4S2/c1-2-3-18-43(40,41)22-25-13-9-12-24(19-25)21-29(39)35-31-37-36-30(42-31)15-8-7-14-26(32)16-17-27(33)34-28(38)20-23-10-5-4-6-11-23/h4-6,9-13,16-17,19H,2-3,7-8,14-15,18,20-22,32-33H2,1H3,(H,34,38)(H,35,37,39)/b26-16-,27-17+.

What are the key properties of N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide?

N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide has a molecular weight of 624.83 g/mol, XLogP of 4.15, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-1,4-diamino-8-[5-[[2-[3-(butylsulfonylmethyl)phenyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]octa-1,3-dienyl]-2-phenylacetamide is sourced from PubChem (CID 74982818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).