[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate

C27H29N7O2S — CID 146202118

About [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate

[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate (PubChem CID 146202118) has the molecular formula C27H29N7O2S and a molecular weight of 515.64 g/mol. Its IUPAC name is [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate.

Molecular Properties

• Compound Name: [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate
• PubChem CID: 146202118
• Molecular Formula: C27H29N7O2S
• Molecular Weight: 515.64 g/mol
• Exact Mass: 515.21
• IUPAC Name: [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate
• SMILES: [H]/N=C(\S/C(N)=N/C(=O)Cc1ccccn1)C1CCC(Cc2ccc(NC(=O)Cc3ccccc3)nn2)C1
• InChI: InChI=1S/C27H29N7O2S/c28-26(37-27(29)32-25(36)17-21-8-4-5-13-30-21)20-10-9-19(14-20)15-22-11-12-23(34-33-22)31-24(35)16-18-6-2-1-3-7-18/h1-8,11-13,19-20,28H,9-10,14-17H2,(H2,29,32,36)(H,31,34,35)/b28-26-
• InChIKey: KIAZZKNKXYXVTK-SGEDCAFJSA-N
• XLogP: 3.81
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.64
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate?

The IUPAC name of [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate (CID 146202118) is [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate.

What is the SMILES notation for [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate?

The canonical SMILES for [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate is [H]/N=C(\S/C(N)=N/C(=O)Cc1ccccn1)C1CCC(Cc2ccc(NC(=O)Cc3ccccc3)nn2)C1.

What is the InChIKey of [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate?

The InChIKey is KIAZZKNKXYXVTK-SGEDCAFJSA-N. The full InChI is InChI=1S/C27H29N7O2S/c28-26(37-27(29)32-25(36)17-21-8-4-5-13-30-21)20-10-9-19(14-20)15-22-11-12-23(34-33-22)31-24(35)16-18-6-2-1-3-7-18/h1-8,11-13,19-20,28H,9-10,14-17H2,(H2,29,32,36)(H,31,34,35)/b28-26-.

What are the key properties of [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate?

[N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate has a molecular weight of 515.64 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [N'-(2-pyridin-2-ylacetyl)carbamimidoyl] 3-[[6-[(2-phenylacetyl)amino]pyridazin-3-yl]methyl]cyclopentane-1-carboximidothioate is sourced from PubChem (CID 146202118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).