[(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate

C28H33N7O2S2 — CID 144630770

About [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate

[(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate (PubChem CID 144630770) has the molecular formula C28H33N7O2S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate.

Molecular Properties

• Compound Name: [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate
• PubChem CID: 144630770
• Molecular Formula: C28H33N7O2S2
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.21
• IUPAC Name: [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate
• SMILES: CC/C=C(/S/C(=N/C)NC(=O)Cc1ccccn1)C1CCCC(c2nnc(NC(=O)Cc3ccccn3)s2)C1
• InChI: InChI=1S/C28H33N7O2S2/c1-3-9-23(38-27(29-2)32-24(36)17-21-12-4-6-14-30-21)19-10-8-11-20(16-19)26-34-35-28(39-26)33-25(37)18-22-13-5-7-15-31-22/h4-7,9,12-15,19-20H,3,8,10-11,16-18H2,1-2H3,(H,29,32,36)(H,33,35,37)/b23-9+
• InChIKey: KNQYTDKXQDCNJC-NUGSKGIGSA-N
• XLogP: 5.15
• TPSA: 122.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate?

The IUPAC name of [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate (CID 144630770) is [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate.

What is the SMILES notation for [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate?

The canonical SMILES for [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate is CC/C=C(/S/C(=N/C)NC(=O)Cc1ccccn1)C1CCCC(c2nnc(NC(=O)Cc3ccccn3)s2)C1.

What is the InChIKey of [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate?

The InChIKey is KNQYTDKXQDCNJC-NUGSKGIGSA-N. The full InChI is InChI=1S/C28H33N7O2S2/c1-3-9-23(38-27(29-2)32-24(36)17-21-12-4-6-14-30-21)19-10-8-11-20(16-19)26-34-35-28(39-26)33-25(37)18-22-13-5-7-15-31-22/h4-7,9,12-15,19-20H,3,8,10-11,16-18H2,1-2H3,(H,29,32,36)(H,33,35,37)/b23-9+.

What are the key properties of [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate?

[(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate has a molecular weight of 563.75 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-1-[3-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]but-1-enyl] N'-methyl-N-(2-pyridin-2-ylacetyl)carbamimidothioate is sourced from PubChem (CID 144630770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).