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

C26H33N7O4S — CID 137288691

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

4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288691) has the molecular formula C26H33N7O4S and a molecular weight of 539.66 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
• PubChem CID: 137288691
• Molecular Formula: C26H33N7O4S
• Molecular Weight: 539.66 g/mol
• Exact Mass: 539.23
• IUPAC Name: 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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(C(=O)CC4CC4)CC3)cc[nH]c2=O)cc1
• InChI: InChI=1S/C26H33N7O4S/c1-32(2)38(36,37)20-7-5-19(6-8-20)30-24(28)23-21(9-14-29-25(23)35)31-26(10-13-27)11-15-33(16-12-26)22(34)17-18-3-4-18/h5-9,14,18H,3-4,10-12,15-17H2,1-2H3,(H2,28,30)(H2,29,31,35)
• InChIKey: IMPLYWHAJOWZEM-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 164.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.66
LogP ≤ 5	2.15
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-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?

The IUPAC name of 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288691) is 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

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

The canonical SMILES for 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)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(C(=O)CC4CC4)CC3)cc[nH]c2=O)cc1.

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

The InChIKey is IMPLYWHAJOWZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O4S/c1-32(2)38(36,37)20-7-5-19(6-8-20)30-24(28)23-21(9-14-29-25(23)35)31-26(10-13-27)11-15-33(16-12-26)22(34)17-18-3-4-18/h5-9,14,18H,3-4,10-12,15-17H2,1-2H3,(H2,28,30)(H2,29,31,35).

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

4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 539.66 g/mol, XLogP of 2.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(cyanomethyl)-1-(2-cyclopropylacetyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).