3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile

C19H23N5O2S — CID 78081738

IUPAC3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
SMILESCc1[nH]cnc1CN1CCN(Cc2cccc(C#N)c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H23N5O2S/c1-14-17(22-13-21-14)10-24-6-5-23(18-11-27(25,26)12-19(18)24)9-16-4-2-3-15(7-16)8-20/h2-4,7,13,18-19H,5-6,9-12H2,1H3,(H,21,22)
InChIKeyURUUYMYQBRZHPG-UHFFFAOYSA-N
MW385.49 g/mol
LogP1.07
Rot. Bonds4

About 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile

3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile (PubChem CID 78081738) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
PubChem CID78081738
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile
SMILESCc1[nH]cnc1CN1CCN(Cc2cccc(C#N)c2)C2CS(=O)(=O)CC21
InChIInChI=1S/C19H23N5O2S/c1-14-17(22-13-21-14)10-24-6-5-23(18-11-27(25,26)12-19(18)24)9-16-4-2-3-15(7-16)8-20/h2-4,7,13,18-19H,5-6,9-12H2,1H3,(H,21,22)
InChIKeyURUUYMYQBRZHPG-UHFFFAOYSA-N
XLogP1.07
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(4aR,7aS)-1-ethyl-4-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133130329
(4aR,7aS)-4-[(5-methyl-1H-imidazol-4-yl)methyl]-1-(3-phenylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133116367
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(3-hydroxyphenyl)methanone
CID 133125994
[(4aS,7aR)-1-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-thiophen-2-ylmethanone
CID 133113246
3-[(2,4-dimethylpiperazin-1-yl)methyl]benzonitrile
CID 71877621
3-[(3-cyanophenyl)methyl]-2-methylimidazole-4-carboxylic acid
CID 65173055
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
4-[[(4aR,7aS)-1-(2-hydroxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]methyl]benzonitrile
CID 72917386
3-[[(3aR,6aS)-1-prop-2-enyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]benzonitrile
CID 97458898
3-[(4-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)methyl]benzonitrile
CID 118750626
3-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]benzonitrile
CID 133109786
3-[[(3R,3aR,6aR)-5-[(5-methyl-1H-imidazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methoxy]benzonitrile
CID 124807170

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile (CID 78081738) is 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile is Cc1[nH]cnc1CN1CCN(Cc2cccc(C#N)c2)C2CS(=O)(=O)CC21.
What is the InChIKey of 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
The InChIKey is URUUYMYQBRZHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-14-17(22-13-21-14)10-24-6-5-23(18-11-27(25,26)12-19(18)24)9-16-4-2-3-15(7-16)8-20/h2-4,7,13,18-19H,5-6,9-12H2,1H3,(H,21,22).
What are the key properties of 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile?
3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile has a molecular weight of 385.49 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(5-methyl-1H-imidazol-4-yl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 78081738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).