3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide

C23H32N6O3S — CID 123700405

IUPAC3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)C(/C=N/C2CCC(N3CCCCC3)CC2C#N)C(N)=O)cc1
InChIInChI=1S/C23H32N6O3S/c1-33(31,32)19-8-5-17(6-9-19)28-22(25)20(23(26)30)15-27-21-10-7-18(13-16(21)14-24)29-11-3-2-4-12-29/h5-6,8-9,15-16,18,20-21H,2-4,7,10-13H2,1H3,(H2,25,28)(H2,26,30)/b27-15+
InChIKeyVZAQYOGSDBPTCW-JFLMPSFJSA-N
MW472.62 g/mol
LogP1.80
Rot. Bonds7

About 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide

3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide (PubChem CID 123700405) has the molecular formula C23H32N6O3S and a molecular weight of 472.62 g/mol. Its IUPAC name is 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide.

Molecular Properties

Compound Name3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide
PubChem CID123700405
Molecular FormulaC23H32N6O3S
Molecular Weight472.62 g/mol
Exact Mass472.23
IUPAC Name3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide
SMILESCS(=O)(=O)c1ccc(/N=C(\N)C(/C=N/C2CCC(N3CCCCC3)CC2C#N)C(N)=O)cc1
InChIInChI=1S/C23H32N6O3S/c1-33(31,32)19-8-5-17(6-9-19)28-22(25)20(23(26)30)15-27-21-10-7-18(13-16(21)14-24)29-11-3-2-4-12-29/h5-6,8-9,15-16,18,20-21H,2-4,7,10-13H2,1H3,(H2,25,28)(H2,26,30)/b27-15+
InChIKeyVZAQYOGSDBPTCW-JFLMPSFJSA-N
XLogP1.80
TPSA155.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.62
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide 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 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide?
The IUPAC name of 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide (CID 123700405) is 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide.
What is the SMILES notation for 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide?
The canonical SMILES for 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide is CS(=O)(=O)c1ccc(/N=C(\N)C(/C=N/C2CCC(N3CCCCC3)CC2C#N)C(N)=O)cc1.
What is the InChIKey of 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide?
The InChIKey is VZAQYOGSDBPTCW-JFLMPSFJSA-N. The full InChI is InChI=1S/C23H32N6O3S/c1-33(31,32)19-8-5-17(6-9-19)28-22(25)20(23(26)30)15-27-21-10-7-18(13-16(21)14-24)29-11-3-2-4-12-29/h5-6,8-9,15-16,18,20-21H,2-4,7,10-13H2,1H3,(H2,25,28)(H2,26,30)/b27-15+.
What are the key properties of 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide?
3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide has a molecular weight of 472.62 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-cyano-4-piperidin-1-ylcyclohexyl)iminomethyl]-3-(4-methylsulfonylphenyl)iminopropanamide is sourced from PubChem (CID 123700405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).