6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid

C23H30N4O2S — CID 145290643

IUPAC6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(SC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C23H30N4O2S/c1-14(2)21(24)20-19(27-10-8-17(30-4)9-11-27)13-18(23(28)29)26-22(20)25-16-7-5-6-15(3)12-16/h5-7,12-14,17,24H,8-11H2,1-4H3,(H,25,26)(H,28,29)/b24-21+
InChIKeyBCAQPYLLFYESAI-DARPEHSRSA-N
MW426.59 g/mol
LogP5.19
Rot. Bonds7

About 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid

6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid (PubChem CID 145290643) has the molecular formula C23H30N4O2S and a molecular weight of 426.59 g/mol. Its IUPAC name is 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
PubChem CID145290643
Molecular FormulaC23H30N4O2S
Molecular Weight426.59 g/mol
Exact Mass426.21
IUPAC Name6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid
SMILES[H]/N=C(/c1c(N2CCC(SC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C
InChIInChI=1S/C23H30N4O2S/c1-14(2)21(24)20-19(27-10-8-17(30-4)9-11-27)13-18(23(28)29)26-22(20)25-16-7-5-6-15(3)12-16/h5-7,12-14,17,24H,8-11H2,1-4H3,(H,25,26)(H,28,29)/b24-21+
InChIKeyBCAQPYLLFYESAI-DARPEHSRSA-N
XLogP5.19
TPSA89.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.59
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid 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

4-[4-(fluoromethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024089
4-[4-(2-methoxyethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 129024109
ethyl 4-[4-(methoxymethyl)piperidin-1-yl]-6-(3-methylanilino)-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129024045
6-[(2-bromo-4-pyridinyl)amino]-4-(4-methoxypiperidin-1-yl)-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290611
4-[2-(4-cyanopiperidin-1-yl)pyrimidin-5-yl]-6-[3-(dimethylamino)anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylic acid
CID 145290638
methyl 6-anilino-5-(cyclobutanecarboximidoyl)-4-(4-methoxypiperidin-1-yl)pyridine-2-carboxylate
CID 129024037
ethyl 6-(cyclohexylamino)-4-[4-(hydroxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033862
ethyl 6-(cyclobutylmethylamino)-4-[4-(methoxymethyl)piperidin-1-yl]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129023697
4-[4-[2-methoxyethyl(methyl)amino]phenyl]-5-(2-methylpropanimidoyl)-6-(3-pyrrolidin-1-ylanilino)pyridine-2-carboxylic acid
CID 145290695
2-methyl-6-(3-methylanilino)pyrimidine-4-carboxylic acid
CID 82293662
ethyl 4-[6-(4-cyanopiperidin-1-yl)-3-pyridinyl]-6-[3-[2-hydroxyethyl(methyl)amino]anilino]-5-(2-methylpropanimidoyl)pyridine-2-carboxylate
CID 129033793
5-(cyclobutanecarboximidoyl)-6-(4-fluoroanilino)-4-[4-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 129023914

Frequently Asked Questions

What is the IUPAC name of 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid?
The IUPAC name of 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid (CID 145290643) is 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid is [H]/N=C(/c1c(N2CCC(SC)CC2)cc(C(=O)O)nc1Nc1cccc(C)c1)C(C)C.
What is the InChIKey of 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid?
The InChIKey is BCAQPYLLFYESAI-DARPEHSRSA-N. The full InChI is InChI=1S/C23H30N4O2S/c1-14(2)21(24)20-19(27-10-8-17(30-4)9-11-27)13-18(23(28)29)26-22(20)25-16-7-5-6-15(3)12-16/h5-7,12-14,17,24H,8-11H2,1-4H3,(H,25,26)(H,28,29)/b24-21+.
What are the key properties of 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid?
6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid has a molecular weight of 426.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methylanilino)-5-(2-methylpropanimidoyl)-4-(4-methylsulfanylpiperidin-1-yl)pyridine-2-carboxylic acid is sourced from PubChem (CID 145290643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).