1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C24H17N5O2S — CID 52598334

IUPAC1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(/C=C/c3csnn3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C24H17N5O2S/c1-30-18-9-16(10-19(12-18)31-2)23-11-15(7-8-17-14-32-28-27-17)20(13-25)24-26-21-5-3-4-6-22(21)29(23)24/h3-12,14H,1-2H3/b8-7+
InChIKeyXPRIIKMUILJUDG-BQYQJAHWSA-N
MW439.50 g/mol
LogP5.07
Rot. Bonds5

About 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 52598334) has the molecular formula C24H17N5O2S and a molecular weight of 439.50 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID52598334
Molecular FormulaC24H17N5O2S
Molecular Weight439.50 g/mol
Exact Mass439.11
IUPAC Name1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCOc1cc(OC)cc(-c2cc(/C=C/c3csnn3)c(C#N)c3nc4ccccc4n23)c1
InChIInChI=1S/C24H17N5O2S/c1-30-18-9-16(10-19(12-18)31-2)23-11-15(7-8-17-14-32-28-27-17)20(13-25)24-26-21-5-3-4-6-22(21)29(23)24/h3-12,14H,1-2H3/b8-7+
InChIKeyXPRIIKMUILJUDG-BQYQJAHWSA-N
XLogP5.07
TPSA85.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 52598334) is 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is COc1cc(OC)cc(-c2cc(/C=C/c3csnn3)c(C#N)c3nc4ccccc4n23)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is XPRIIKMUILJUDG-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H17N5O2S/c1-30-18-9-16(10-19(12-18)31-2)23-11-15(7-8-17-14-32-28-27-17)20(13-25)24-26-21-5-3-4-6-22(21)29(23)24/h3-12,14H,1-2H3/b8-7+.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 439.50 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3-[(E)-2-(thiadiazol-4-yl)ethenyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 52598334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).