5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide

C22H26N8O2 — CID 56532371

IUPAC5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide
SMILESCN1C(=C(C#N)C(=O)CCC(=O)Nc2nc(N3CCCCC3)n[nH]2)N(C)c2ccccc21
InChIInChI=1S/C22H26N8O2/c1-28-16-8-4-5-9-17(16)29(2)20(28)15(14-23)18(31)10-11-19(32)24-21-25-22(27-26-21)30-12-6-3-7-13-30/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,24,25,26,27,32)
InChIKeyJIWNVZUWIIXGPR-UHFFFAOYSA-N
MW434.50 g/mol
LogP2.40
Rot. Bonds6

About 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide

5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide (PubChem CID 56532371) has the molecular formula C22H26N8O2 and a molecular weight of 434.50 g/mol. Its IUPAC name is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide.

Molecular Properties

Compound Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide
PubChem CID56532371
Molecular FormulaC22H26N8O2
Molecular Weight434.50 g/mol
Exact Mass434.22
IUPAC Name5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide
SMILESCN1C(=C(C#N)C(=O)CCC(=O)Nc2nc(N3CCCCC3)n[nH]2)N(C)c2ccccc21
InChIInChI=1S/C22H26N8O2/c1-28-16-8-4-5-9-17(16)29(2)20(28)15(14-23)18(31)10-11-19(32)24-21-25-22(27-26-21)30-12-6-3-7-13-30/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,24,25,26,27,32)
InChIKeyJIWNVZUWIIXGPR-UHFFFAOYSA-N
XLogP2.40
TPSA121.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide?
The IUPAC name of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide (CID 56532371) is 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide.
What is the SMILES notation for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide?
The canonical SMILES for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide is CN1C(=C(C#N)C(=O)CCC(=O)Nc2nc(N3CCCCC3)n[nH]2)N(C)c2ccccc21.
What is the InChIKey of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide?
The InChIKey is JIWNVZUWIIXGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2/c1-28-16-8-4-5-9-17(16)29(2)20(28)15(14-23)18(31)10-11-19(32)24-21-25-22(27-26-21)30-12-6-3-7-13-30/h4-5,8-9H,3,6-7,10-13H2,1-2H3,(H2,24,25,26,27,32).
What are the key properties of 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide?
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide has a molecular weight of 434.50 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-4-oxo-N-(3-piperidin-1-yl-1H-1,2,4-triazol-5-yl)pentanamide is sourced from PubChem (CID 56532371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).