4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C30H37N7O3S — CID 137288732

About 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288732) has the molecular formula C30H37N7O3S and a molecular weight of 575.74 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288732
• Molecular Formula: C30H37N7O3S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.27
• IUPAC Name: 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• SMILES: CN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(CCCc4ccccc4)CC3)cc[nH]c2=O)cc1
• InChI: InChI=1S/C30H37N7O3S/c1-36(2)41(39,40)25-12-10-24(11-13-25)34-28(32)27-26(14-19-33-29(27)38)35-30(15-18-31)16-21-37(22-17-30)20-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-14,19H,6,9,15-17,20-22H2,1-2H3,(H2,32,34)(H2,33,35,38)
• InChIKey: VWHXEVNCEGOCFV-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 147.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	3.46
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 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288732) is 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

What is the SMILES notation for 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The canonical SMILES for 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CN(C)S(=O)(=O)c1ccc(/N=C(\N)c2c(NC3(CC#N)CCN(CCCc4ccccc4)CC3)cc[nH]c2=O)cc1.

What is the InChIKey of 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The InChIKey is VWHXEVNCEGOCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3S/c1-36(2)41(39,40)25-12-10-24(11-13-25)34-28(32)27-26(14-19-33-29(27)38)35-30(15-18-31)16-21-37(22-17-30)20-6-9-23-7-4-3-5-8-23/h3-5,7-8,10-14,19H,6,9,15-17,20-22H2,1-2H3,(H2,32,34)(H2,33,35,38).

What are the key properties of 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 575.74 g/mol, XLogP of 3.46, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyanomethyl)-1-(3-phenylpropyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).