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'}

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Related Compounds

2-amino-4-[4-[(3R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]oxyphenyl]-6-sulfanylidene-1H-pyridine-3,5-dicarbonitrile
CID 140560692
1-[4-[5-[4-(azepan-1-ylsulfonyl)phenyl]furan-2-yl]phenyl]sulfonylazepane
CID 50875581
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
4,10-bis-(4-methylphenyl)sulfonyl-1,7-dioxa-4,10-diazacyclododecane
CID 1101145
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
4,12-bis-(4-methylphenyl)sulfonyl-1-oxa-4,8,12-triazacyclotetradecane
CID 10839404
2-amino-4-[4-(3-morpholin-4-ylpropoxy)phenyl]-6-oxo-1H-pyridine-3,5-dicarbonitrile
CID 169394698
4-methyl-3-(4-morpholin-4-ylsulfonylphenyl)-1H-1,2,4-triazole-5-thione
CID 18523941
4-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3712210
8-methyl-5-(4-morpholin-4-ylsulfonylphenyl)-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinoline-2,3-dione
CID 18980174
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

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).