4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile

C25H20N4O2S — CID 58670215

IUPAC4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NCC2CC2)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O2S/c26-11-19-23(18-8-9-21-22(10-18)31-15-30-21)20(12-27)25(29-24(19)28-13-16-6-7-16)32-14-17-4-2-1-3-5-17/h1-5,8-10,16H,6-7,13-15H2,(H,28,29)
InChIKeyNLNBJLDXCKFVBT-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.33
Rot. Bonds7

About 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile

4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile (PubChem CID 58670215) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile
PubChem CID58670215
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile
SMILESN#Cc1c(NCC2CC2)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2
InChIInChI=1S/C25H20N4O2S/c26-11-19-23(18-8-9-21-22(10-18)31-15-30-21)20(12-27)25(29-24(19)28-13-16-6-7-16)32-14-17-4-2-1-3-5-17/h1-5,8-10,16H,6-7,13-15H2,(H,28,29)
InChIKeyNLNBJLDXCKFVBT-UHFFFAOYSA-N
XLogP5.33
TPSA90.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1,3-benzodioxol-5-yl)-2-(ethylamino)-6-(2-hydroxyethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 58670234
4-(1,3-benzodioxol-5-yl)-2-(cyclopropylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile
CID 10201616
4-(1,3-benzodioxol-5-yl)-2-chloro-6-phenylmethoxypyridine-3,5-dicarbonitrile;4-(1,3-benzodioxol-5-yl)-2-(2-methoxyethylamino)-6-phenylmethoxypyridine-3,5-dicarbonitrile;methane;2-methoxyethanamine
CID 159408433
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
CID 87084371
4-(1,3-benzodioxol-5-yl)-6-(benzylamino)-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-5-carbonitrile
CID 122188832
2-amino-4-(1,3-benzodioxol-5-yl)-5-ethyl-6-phenylpyridine-3-carbonitrile
CID 856305
2-amino-6-benzylsulfanyl-4-(3-fluorophenyl)pyridine-3,5-dicarbonitrile
CID 28621968
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-3-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-3-ylmethanamine
CID 161330100
[4-[2-benzylsulfanyl-6-(butanoylamino)-3,5-dicyano-4-pyridinyl]phenyl] butanoate
CID 23804644
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-phenylsulfanylpyridine-3,5-dicarbonitrile;2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(pyridin-2-ylmethylamino)pyridine-3,5-dicarbonitrile;pyridin-2-ylmethanamine
CID 161429668
2-amino-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
CID 23540299
4-[[3,5-dicyano-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-pyridinyl]sulfanylmethyl]-N-methylpyridine-2-carboxamide
CID 68605677

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile (CID 58670215) is 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile is N#Cc1c(NCC2CC2)nc(SCc2ccccc2)c(C#N)c1-c1ccc2c(c1)OCO2.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile?
The InChIKey is NLNBJLDXCKFVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c26-11-19-23(18-8-9-21-22(10-18)31-15-30-21)20(12-27)25(29-24(19)28-13-16-6-7-16)32-14-17-4-2-1-3-5-17/h1-5,8-10,16H,6-7,13-15H2,(H,28,29).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile?
4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile has a molecular weight of 440.53 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-benzylsulfanyl-6-(cyclopropylmethylamino)pyridine-3,5-dicarbonitrile is sourced from PubChem (CID 58670215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).