4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

C20H23N5OS — CID 137282071

IUPAC4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2c(NC3CCCCC3C#N)cc[nH]c2=O)cc1
InChIInChI=1S/C20H23N5OS/c1-27-15-8-6-14(7-9-15)24-19(22)18-17(10-11-23-20(18)26)25-16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H2,22,24)(H2,23,25,26)
InChIKeyWOLQHGUVORBNRC-UHFFFAOYSA-N
MW381.51 g/mol
LogP3.63
Rot. Bonds5

About 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide

4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137282071) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137282071
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide
SMILESCSc1ccc(/N=C(\N)c2c(NC3CCCCC3C#N)cc[nH]c2=O)cc1
InChIInChI=1S/C20H23N5OS/c1-27-15-8-6-14(7-9-15)24-19(22)18-17(10-11-23-20(18)26)25-16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H2,22,24)(H2,23,25,26)
InChIKeyWOLQHGUVORBNRC-UHFFFAOYSA-N
XLogP3.63
TPSA107.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[[(1S,2S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(difluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176665
(E)-3-[[(1S,2S,4R)-2-cyano-4-(3-methylazetidin-1-yl)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176669
(E)-3-[[(1S,4R)-2-cyano-4-(dicyclopropylmethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176672
(E)-3-[[(1S,2S)-2-methylcyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176674
(E)-3-[[(1S,2R)-2-ethenyl-4-(2-methylsulfinylethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176682
(E)-3-[[(1S)-2-cyano-4-(dicyclopropylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176697
(E)-3-[[(1S,2S,4S)-2-cyano-4-(2,2-difluoroethylamino)cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176709
(E)-3-[[(1S)-2-cyano-4-[(3R)-3-fluoropyrrolidin-1-yl]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176710
(E)-3-[[(1S)-2-cyanocyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176726
(E)-3-[[(1S)-2-cyano-4-[(1-oxothiolan-3-yl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176732
(E)-3-[[(1S,4R)-2-cyano-4-[methyl(3,3,3-trifluoropropyl)amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfinyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176745
(E)-3-[[(1S,2R,4R)-2-(cyanomethyl)-4-[[(1R)-1-cyclopropylprop-2-enyl]amino]cyclohexyl]amino]-2-[N'-[4-(trifluoromethylsulfonyl)phenyl]carbamimidoyl]prop-2-enamide
CID 137176746

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide (CID 137282071) is 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is CSc1ccc(/N=C(\N)c2c(NC3CCCCC3C#N)cc[nH]c2=O)cc1.
What is the InChIKey of 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is WOLQHGUVORBNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-27-15-8-6-14(7-9-15)24-19(22)18-17(10-11-23-20(18)26)25-16-5-3-2-4-13(16)12-21/h6-11,13,16H,2-5H2,1H3,(H2,22,24)(H2,23,25,26).
What are the key properties of 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide?
4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 381.51 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanocyclohexyl)amino]-N'-(4-methylsulfanylphenyl)-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137282071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).