2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile

C20H22N4OS — CID 55890411

IUPAC2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCSCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1
InChIInChI=1S/C20H22N4OS/c1-2-26-15-16-3-5-18(6-4-16)20(25)24-11-9-23(10-12-24)19-13-17(14-21)7-8-22-19/h3-8,13H,2,9-12,15H2,1H3
InChIKeyKANQVAXFLTXCTA-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile

2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile (PubChem CID 55890411) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile
PubChem CID55890411
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile
SMILESCCSCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1
InChIInChI=1S/C20H22N4OS/c1-2-26-15-16-3-5-18(6-4-16)20(25)24-11-9-23(10-12-24)19-13-17(14-21)7-8-22-19/h3-8,13H,2,9-12,15H2,1H3
InChIKeyKANQVAXFLTXCTA-UHFFFAOYSA-N
XLogP3.17
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(ethylsulfanylmethyl)phenyl]-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 56537305
2-(4-acetylpiperazin-1-yl)pyridine-4-carbonitrile
CID 24710920
1-[4-[4-(4-cyano-2-pyridinyl)piperazine-1-carbonyl]phenyl]-3-propan-2-ylurea
CID 55832394
2-[4-(1H-pyrazole-4-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 167778065
2-[4-(1-ethyl-2,3-dioxo-4H-quinoxaline-6-carbonyl)piperazin-1-yl]pyridine-4-carbonitrile
CID 18209813
2-[4-[3-(4-propan-2-ylphenyl)propanoyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 55793953
2-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]acetic acid
CID 43521668
2-[4-[(1S,2R)-2-ethoxycyclopropanecarbonyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 95573247
2-[4-[2-(2-methylphenyl)sulfanylacetyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 38261707
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 60505849
1-(4-cyano-2-pyridinyl)-4-ethylpiperidine-4-carboxylic acid
CID 63125819
4-(4-cyano-2-pyridinyl)-N-[[4-(diethylsulfamoyl)phenyl]methyl]piperazine-1-carboxamide
CID 55578796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile (CID 55890411) is 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile is CCSCc1ccc(C(=O)N2CCN(c3cc(C#N)ccn3)CC2)cc1.
What is the InChIKey of 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile?
The InChIKey is KANQVAXFLTXCTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-26-15-16-3-5-18(6-4-16)20(25)24-11-9-23(10-12-24)19-13-17(14-21)7-8-22-19/h3-8,13H,2,9-12,15H2,1H3.
What are the key properties of 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile?
2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile has a molecular weight of 366.49 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(ethylsulfanylmethyl)benzoyl]piperazin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 55890411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).