4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C23H28N6O3S — CID 136950745

IUPAC4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)NCC2CC2)cc1
InChIInChI=1S/C23H28N6O3S/c24-13-16-3-1-2-4-19(16)29-20-11-12-26-23(30)21(20)22(25)28-17-7-9-18(10-8-17)33(31,32)27-14-15-5-6-15/h7-12,15-16,19,27H,1-6,14H2,(H2,25,28)(H2,26,29,30)/t16-,19+/m1/s1
InChIKeyQZFVAVIQPDZVTA-APWZRJJASA-N
MW468.58 g/mol
LogP2.59
Rot. Bonds8

About 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 136950745) has the molecular formula C23H28N6O3S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID136950745
Molecular FormulaC23H28N6O3S
Molecular Weight468.58 g/mol
Exact Mass468.19
IUPAC Name4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESN#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)NCC2CC2)cc1
InChIInChI=1S/C23H28N6O3S/c24-13-16-3-1-2-4-19(16)29-20-11-12-26-23(30)21(20)22(25)28-17-7-9-18(10-8-17)33(31,32)27-14-15-5-6-15/h7-12,15-16,19,27H,1-6,14H2,(H2,25,28)(H2,26,29,30)/t16-,19+/m1/s1
InChIKeyQZFVAVIQPDZVTA-APWZRJJASA-N
XLogP2.59
TPSA153.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-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

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 136950745) is 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is N#C[C@H]1CCCC[C@@H]1Nc1cc[nH]c(=O)c1/C(N)=N/c1ccc(S(=O)(=O)NCC2CC2)cc1.
What is the InChIKey of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is QZFVAVIQPDZVTA-APWZRJJASA-N. The full InChI is InChI=1S/C23H28N6O3S/c24-13-16-3-1-2-4-19(16)29-20-11-12-26-23(30)21(20)22(25)28-17-7-9-18(10-8-17)33(31,32)27-14-15-5-6-15/h7-12,15-16,19,27H,1-6,14H2,(H2,25,28)(H2,26,29,30)/t16-,19+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 468.58 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[4-(cyclopropylmethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 136950745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).