3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile

C20H15N7O — CID 154703643

IUPAC3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
SMILESN#CCCNc1nonc1-c1nc2ccccc2n1C#Cc1ccc(N)cc1
InChIInChI=1S/C20H15N7O/c21-11-3-12-23-19-18(25-28-26-19)20-24-16-4-1-2-5-17(16)27(20)13-10-14-6-8-15(22)9-7-14/h1-2,4-9H,3,12,22H2,(H,23,26)
InChIKeyFCWSQHGMHXGQFQ-UHFFFAOYSA-N
MW369.39 g/mol
LogP2.85
Rot. Bonds4

About 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile

3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile (PubChem CID 154703643) has the molecular formula C20H15N7O and a molecular weight of 369.39 g/mol. Its IUPAC name is 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
PubChem CID154703643
Molecular FormulaC20H15N7O
Molecular Weight369.39 g/mol
Exact Mass369.13
IUPAC Name3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile
SMILESN#CCCNc1nonc1-c1nc2ccccc2n1C#Cc1ccc(N)cc1
InChIInChI=1S/C20H15N7O/c21-11-3-12-23-19-18(25-28-26-19)20-24-16-4-1-2-5-17(16)27(20)13-10-14-6-8-15(22)9-7-14/h1-2,4-9H,3,12,22H2,(H,23,26)
InChIKeyFCWSQHGMHXGQFQ-UHFFFAOYSA-N
XLogP2.85
TPSA118.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Avanbulin
CID 11176685
4-((1-Methyl-5-(2-Methyl-Benzoimidazol-1-Ylmethyl)-1h-Benzoimidazol-2-Ylmethyl)-Amino)-Benzamidine
CID 445756
4-[1-(Cyclopropylmethyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 607858
4-(1-Ethyl-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 599038
4-(1-Methyl-1H-benzoimidazol-2-yl)-furazan-3-ylamine
CID 753058
4-(1-(Phenylmethyl)-1H-benzimidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 561320
4-[1-(4-Methyl-benzyl)-1H-benzoimidazol-2-yl]-furazan-3-ylamine
CID 571349
4-(1-isopropyl-1H-benzo[d]imidazol-2-yl)-1,2,5-oxadiazol-3-amine
CID 684961
4-[1-(3-bromobenzyl)-1H-benzimidazol-2-yl]-1,2,5-oxadiazol-3-amine
CID 1239239
N-[(1-benzyl-1H-benzimidazol-2-yl)methyl]-1-[2-(diethylamino)ethyl]-1H-benzimidazol-2-amine
CID 1253120
N-[4-(1-Benzyl-1H-benzoimidazol-2-yl)-furazan-3-yl]-acetamide
CID 3140709
4-(1-Butyl-1H-benzoimidazol-2-yl)-furazan-3-ylamine
CID 3146210

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile (CID 154703643) is 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile is N#CCCNc1nonc1-c1nc2ccccc2n1C#Cc1ccc(N)cc1.
What is the InChIKey of 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
The InChIKey is FCWSQHGMHXGQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N7O/c21-11-3-12-23-19-18(25-28-26-19)20-24-16-4-1-2-5-17(16)27(20)13-10-14-6-8-15(22)9-7-14/h1-2,4-9H,3,12,22H2,(H,23,26).
What are the key properties of 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile?
3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile has a molecular weight of 369.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[2-(4-aminophenyl)ethynyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]amino]propanenitrile is sourced from PubChem (CID 154703643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).