3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

C20H23N5O2S — CID 97029792

IUPAC3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-27-16-4-6-17(7-5-16)28-14-19(26)25-11-10-24(13-15(25)2)20-18(12-21)22-8-9-23-20/h4-9,15H,3,10-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyISQCBCDYSFDXEA-OAHLLOKOSA-N
MW397.50 g/mol
LogP2.58
Rot. Bonds6

About 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile

3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (PubChem CID 97029792) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
PubChem CID97029792
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
SMILESCCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1
InChIInChI=1S/C20H23N5O2S/c1-3-27-16-4-6-17(7-5-16)28-14-19(26)25-11-10-24(13-15(25)2)20-18(12-21)22-8-9-23-20/h4-9,15H,3,10-11,13-14H2,1-2H3/t15-/m1/s1
InChIKeyISQCBCDYSFDXEA-OAHLLOKOSA-N
XLogP2.58
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3S)-4-[3-[(4-fluorophenyl)methoxy]benzoyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 97024676
3-[(3R)-3-methyl-4-(3-oxo-3-phenylpropyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 124616217
2-(4-ethoxyphenyl)sulfanyl-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028920
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133283771
1-[(2R)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340856
1-[(2S)-4-[6-(4-methoxyphenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-2-phenylsulfanylethanone
CID 93340857
3-[2-(4-ethoxyphenyl)sulfanylacetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359228
3-[3-methyl-4-(1,3-thiazol-2-ylmethyl)piperazin-1-yl]pyrazine-2-carbonitrile
CID 136517014
2-(4-ethoxyphenyl)sulfanyl-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60957510
3-[4-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 133419744
3-[(6S)-6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl]pyrazine-2-carbonitrile
CID 100592511
2-(4-ethoxyphenyl)sulfanyl-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119396535

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile (CID 97029792) is 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is CCOc1ccc(SCC(=O)N2CCN(c3nccnc3C#N)C[C@H]2C)cc1.
What is the InChIKey of 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
The InChIKey is ISQCBCDYSFDXEA-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-27-16-4-6-17(7-5-16)28-14-19(26)25-11-10-24(13-15(25)2)20-18(12-21)22-8-9-23-20/h4-9,15H,3,10-11,13-14H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile?
3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile has a molecular weight of 397.50 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-4-[2-(4-ethoxyphenyl)sulfanylacetyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 97029792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).