2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

C23H28N6O3S2 — CID 69002370

IUPAC2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H17N5O2S2.C5H11NO/c19-10-14-16(15(11-20)18(26)22-17(14)21)12-4-6-13(7-5-12)27(24,25)23-8-2-1-3-9-23;1-6-2-4-7-5-3-6/h4-7H,1-3,8-9H2,(H3,21,22,26);2-5H2,1H3
InChIKeyJRSHUCSPJCMGHH-UHFFFAOYSA-N
MW500.65 g/mol
LogP2.86
Rot. Bonds3

About 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine

2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (PubChem CID 69002370) has the molecular formula C23H28N6O3S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.

Molecular Properties

Compound Name2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
PubChem CID69002370
Molecular FormulaC23H28N6O3S2
Molecular Weight500.65 g/mol
Exact Mass500.17
IUPAC Name2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine
SMILESCN1CCOCC1.N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C18H17N5O2S2.C5H11NO/c19-10-14-16(15(11-20)18(26)22-17(14)21)12-4-6-13(7-5-12)27(24,25)23-8-2-1-3-9-23;1-6-2-4-7-5-3-6/h4-7H,1-3,8-9H2,(H3,21,22,26);2-5H2,1H3
InChIKeyJRSHUCSPJCMGHH-UHFFFAOYSA-N
XLogP2.86
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_A(54)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine 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 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The IUPAC name of 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine (CID 69002370) is 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine.
What is the SMILES notation for 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The canonical SMILES for 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is CN1CCOCC1.N#Cc1c(N)[nH]c(=S)c(C#N)c1-c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
The InChIKey is JRSHUCSPJCMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2.C5H11NO/c19-10-14-16(15(11-20)18(26)22-17(14)21)12-4-6-13(7-5-12)27(24,25)23-8-2-1-3-9-23;1-6-2-4-7-5-3-6/h4-7H,1-3,8-9H2,(H3,21,22,26);2-5H2,1H3.
What are the key properties of 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine?
2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine has a molecular weight of 500.65 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-piperidin-1-ylsulfonylphenyl)-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile;4-methylmorpholine is sourced from PubChem (CID 69002370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).