3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

C23H17N5OS — CID 7250630

IUPAC3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCc2nnc(-c3ccccc3)o2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H17N5OS/c1-2-15-12-21(28-19-11-7-6-10-18(19)25-22(28)17(15)13-24)30-14-20-26-27-23(29-20)16-8-4-3-5-9-16/h3-12H,2,14H2,1H3
InChIKeyGMUSJWXKZUDLNJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP5.26
Rot. Bonds5

About 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile

3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 7250630) has the molecular formula C23H17N5OS and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID7250630
Molecular FormulaC23H17N5OS
Molecular Weight411.49 g/mol
Exact Mass411.12
IUPAC Name3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESCCc1cc(SCc2nnc(-c3ccccc3)o2)n2c(nc3ccccc32)c1C#N
InChIInChI=1S/C23H17N5OS/c1-2-15-12-21(28-19-11-7-6-10-18(19)25-22(28)17(15)13-24)30-14-20-26-27-23(29-20)16-8-4-3-5-9-16/h3-12H,2,14H2,1H3
InChIKeyGMUSJWXKZUDLNJ-UHFFFAOYSA-N
XLogP5.26
TPSA80.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile with MolForge

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Related Compounds

2-[(1-Methylbenzimidazol-2-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 5130652
2-[(5-Methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 3173728
2-Phenyl-5-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 4993837
2-[(5-Methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 7114118
2-[(8-Methylimidazo[1,2-a]pyridin-2-yl)methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 7682891
2-[[1-(Difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 16624050
2-[[1-(Difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 16625010
2-[[1-(Difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
CID 16625429
2-[[1-(Difluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
CID 33246159
2-[[1-(Difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methylphenyl)-1,3,4-oxadiazole
CID 45775546
2-[1-[1-(Difluoromethyl)benzimidazol-2-yl]ethylsulfanyl]-5-(3,5-dimethylphenyl)-1,3,4-oxadiazole
CID 46560835
2-Phenyl-5-[[1-propyl-6-(trifluoromethyl)benzimidazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 46787832

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 7250630) is 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is CCc1cc(SCc2nnc(-c3ccccc3)o2)n2c(nc3ccccc32)c1C#N.
What is the InChIKey of 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is GMUSJWXKZUDLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5OS/c1-2-15-12-21(28-19-11-7-6-10-18(19)25-22(28)17(15)13-24)30-14-20-26-27-23(29-20)16-8-4-3-5-9-16/h3-12H,2,14H2,1H3.
What are the key properties of 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile?
3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 411.49 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 7250630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).