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

C22H29N7O3S — CID 137288562

IUPAC4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C22H29N7O3S/c1-28(2)33(31,32)17-6-4-16(5-7-17)26-20(24)19-18(8-13-25-21(19)30)27-22(9-12-23)10-14-29(3)15-11-22/h4-8,13H,9-11,14-15H2,1-3H3,(H2,24,26)(H2,25,27,30)
InChIKeyQBNDHZVYJCPACQ-UHFFFAOYSA-N
MW471.59 g/mol
LogP1.45
Rot. Bonds7

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

4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137288562) has the molecular formula C22H29N7O3S and a molecular weight of 471.59 g/mol. Its IUPAC name is 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137288562
Molecular FormulaC22H29N7O3S
Molecular Weight471.59 g/mol
Exact Mass471.21
IUPAC Name4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCN1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(=O)(=O)N(C)C)cc2)CC1
InChIInChI=1S/C22H29N7O3S/c1-28(2)33(31,32)17-6-4-16(5-7-17)26-20(24)19-18(8-13-25-21(19)30)27-22(9-12-23)10-14-29(3)15-11-22/h4-8,13H,9-11,14-15H2,1-3H3,(H2,24,26)(H2,25,27,30)
InChIKeyQBNDHZVYJCPACQ-UHFFFAOYSA-N
XLogP1.45
TPSA147.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.59
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-tert-butylsulfonylphenyl)-4-[[(1S,2S)-2-cyano-4,4-difluorocyclopentyl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282113
N'-(4-tert-butylsulfanylphenyl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288511
4-[[4-(cyanomethyl)-1-(3,3-difluorocyclobutanecarbonyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288564
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288642
4-[[4-(cyanomethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288777
4-(cyclopropylmethylamino)-2-oxo-N'-[4-[3-(trifluoromethyl)pyrrolidin-1-yl]sulfonylphenyl]-1H-pyridine-3-carboximidamide
CID 137310250
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(pentafluoro-lambda6-sulfanyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 144712837
N'-[4-[tert-butyl(methyl)sulfamoyl]phenyl]-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144712838
N-[(1Z,3Z)-5-amino-3-[[4-(cyanomethyl)-1-(3,3,3-trifluoropropanoyl)piperidin-4-yl]amino]-5-[4-(dimethylsulfamoyl)phenyl]imino-4-methylpenta-1,3-dienyl]formamide
CID 144712897
[amino-[4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridin-3-yl]methylidene]-[4-(dimethylsulfamoyl)phenyl]azanium
CID 144713248
N'-[4-(dimethylsulfamoyl)phenyl]-4-[(2-fluorocyclohexyl)amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713249

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137288562) is 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is CN1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc(S(=O)(=O)N(C)C)cc2)CC1.
What is the InChIKey of 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is QBNDHZVYJCPACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O3S/c1-28(2)33(31,32)17-6-4-16(5-7-17)26-20(24)19-18(8-13-25-21(19)30)27-22(9-12-23)10-14-29(3)15-11-22/h4-8,13H,9-11,14-15H2,1-3H3,(H2,24,26)(H2,25,27,30).
What are the key properties of 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 471.59 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137288562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).