2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane

C26H36N6S2 — CID 145418579

IUPAC2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane
SMILESCC.CCc1c(C#N)c(SC(C)c2ccc(N(C)SC)cc2)nc(N2CCC(N)CC2)c1C#N
InChIInChI=1S/C24H30N6S2.C2H6/c1-5-20-21(14-25)23(30-12-10-18(27)11-13-30)28-24(22(20)15-26)32-16(2)17-6-8-19(9-7-17)29(3)31-4;1-2/h6-9,16,18H,5,10-13,27H2,1-4H3;1-2H3
InChIKeyWAKAPMMUQJEVRO-UHFFFAOYSA-N
MW496.75 g/mol
LogP5.91
Rot. Bonds7

About 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane

2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane (PubChem CID 145418579) has the molecular formula C26H36N6S2 and a molecular weight of 496.75 g/mol. Its IUPAC name is 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane.

Molecular Properties

Compound Name2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane
PubChem CID145418579
Molecular FormulaC26H36N6S2
Molecular Weight496.75 g/mol
Exact Mass496.24
IUPAC Name2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane
SMILESCC.CCc1c(C#N)c(SC(C)c2ccc(N(C)SC)cc2)nc(N2CCC(N)CC2)c1C#N
InChIInChI=1S/C24H30N6S2.C2H6/c1-5-20-21(14-25)23(30-12-10-18(27)11-13-30)28-24(22(20)15-26)32-16(2)17-6-8-19(9-7-17)29(3)31-4;1-2/h6-9,16,18H,5,10-13,27H2,1-4H3;1-2H3
InChIKeyWAKAPMMUQJEVRO-UHFFFAOYSA-N
XLogP5.91
TPSA92.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.75
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane?
The IUPAC name of 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane (CID 145418579) is 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane.
What is the SMILES notation for 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane?
The canonical SMILES for 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane is CC.CCc1c(C#N)c(SC(C)c2ccc(N(C)SC)cc2)nc(N2CCC(N)CC2)c1C#N.
What is the InChIKey of 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane?
The InChIKey is WAKAPMMUQJEVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6S2.C2H6/c1-5-20-21(14-25)23(30-12-10-18(27)11-13-30)28-24(22(20)15-26)32-16(2)17-6-8-19(9-7-17)29(3)31-4;1-2/h6-9,16,18H,5,10-13,27H2,1-4H3;1-2H3.
What are the key properties of 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane?
2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane has a molecular weight of 496.75 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminopiperidin-1-yl)-4-ethyl-6-[1-[4-[methyl(methylsulfanyl)amino]phenyl]ethylsulfanyl]pyridine-3,5-dicarbonitrile;ethane is sourced from PubChem (CID 145418579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).