[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate

C30H32N8O2S2 — CID 123408611

About [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate

[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate (PubChem CID 123408611) has the molecular formula C30H32N8O2S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate.

Molecular Properties

• Compound Name: [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
• PubChem CID: 123408611
• Molecular Formula: C30H32N8O2S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.21
• IUPAC Name: [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate
• SMILES: [H]/N=C(/CCCCc1nnc(NC(=O)Cc2cn(C)c3ccccc23)s1)S/C(N)=N/C(=O)Cc1cn(C)c2ccccc12
• InChI: InChI=1S/C30H32N8O2S2/c1-37-17-19(21-9-3-5-11-23(21)37)15-26(39)33-29(32)41-25(31)13-7-8-14-28-35-36-30(42-28)34-27(40)16-20-18-38(2)24-12-6-4-10-22(20)24/h3-6,9-12,17-18,31H,7-8,13-16H2,1-2H3,(H2,32,33,39)(H,34,36,40)/b31-25-
• InChIKey: NKFQLWJBVAPPNE-GDWJVWIDSA-N
• XLogP: 5.21
• TPSA: 144.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	5.21
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'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate?

The IUPAC name of [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate (CID 123408611) is [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate.

What is the SMILES notation for [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate?

The canonical SMILES for [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate is [H]/N=C(/CCCCc1nnc(NC(=O)Cc2cn(C)c3ccccc23)s1)S/C(N)=N/C(=O)Cc1cn(C)c2ccccc12.

What is the InChIKey of [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate?

The InChIKey is NKFQLWJBVAPPNE-GDWJVWIDSA-N. The full InChI is InChI=1S/C30H32N8O2S2/c1-37-17-19(21-9-3-5-11-23(21)37)15-26(39)33-29(32)41-25(31)13-7-8-14-28-35-36-30(42-28)34-27(40)16-20-18-38(2)24-12-6-4-10-22(20)24/h3-6,9-12,17-18,31H,7-8,13-16H2,1-2H3,(H2,32,33,39)(H,34,36,40)/b31-25-.

What are the key properties of [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate?

[N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate has a molecular weight of 600.77 g/mol, XLogP of 5.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-[2-(1-methylindol-3-yl)acetyl]carbamimidoyl] 5-[5-[[2-(1-methylindol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanimidothioate is sourced from PubChem (CID 123408611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).