5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

C20H21ClN4O2S — CID 10158898

IUPAC5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C20H21ClN4O2S/c21-16-12-15(13-22)20(23-14-16)28-11-8-24-4-6-25(7-5-24)17-2-1-3-18-19(17)27-10-9-26-18/h1-3,12,14H,4-11H2
InChIKeyOJVUZWMFKJBIRM-UHFFFAOYSA-N
MW416.93 g/mol
LogP3.29
Rot. Bonds5

About 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile

5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (PubChem CID 10158898) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
PubChem CID10158898
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Name5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cc(Cl)cnc1SCCN1CCN(c2cccc3c2OCCO3)CC1
InChIInChI=1S/C20H21ClN4O2S/c21-16-12-15(13-22)20(23-14-16)28-11-8-24-4-6-25(7-5-24)17-2-1-3-18-19(17)27-10-9-26-18/h1-3,12,14H,4-11H2
InChIKeyOJVUZWMFKJBIRM-UHFFFAOYSA-N
XLogP3.29
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile
CID 10182380
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,6-dimethylphenyl)sulfanylethyl]piperazine
CID 139958750
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanethiol
CID 125482847
2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethanol
CID 10683038
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(2,4,6-tribromophenoxy)ethyl]piperazine
CID 10120892
6-chloro-2-[2-[4-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-8-yl)piperazin-1-yl]ethylsulfanyl]-5-fluoropyridine-3-carbonitrile
CID 87741120
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 10407968
6-chloro-3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-2,3-dihydro-1H-indole
CID 22725266
4-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-1H-pyridazin-6-one;hydrate;hydrochloride
CID 22339780
5-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl-methylamino]-2-methylpyridazin-3-one;hydrochloride
CID 22339774
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
CID 20651358
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[2-(3H-inden-1-yl)ethyl]piperazine
CID 10451312

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile (CID 10158898) is 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is N#Cc1cc(Cl)cnc1SCCN1CCN(c2cccc3c2OCCO3)CC1.
What is the InChIKey of 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is OJVUZWMFKJBIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c21-16-12-15(13-22)20(23-14-16)28-11-8-24-4-6-25(7-5-24)17-2-1-3-18-19(17)27-10-9-26-18/h1-3,12,14H,4-11H2.
What are the key properties of 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile?
5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 416.93 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 10158898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).