N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide

C21H21N7O2 — CID 134447431

IUPACN-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide
SMILESN#CCC(=O)N1CCC(n2c(N(N)C(=O)c3cccnc3)nc3ccccc32)CC1
InChIInChI=1S/C21H21N7O2/c22-10-7-19(29)26-12-8-16(9-13-26)27-18-6-2-1-5-17(18)25-21(27)28(23)20(30)15-4-3-11-24-14-15/h1-6,11,14,16H,7-9,12-13,23H2
InChIKeyRXDMLSQIFYOESQ-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.03
Rot. Bonds4

About N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide

N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide (PubChem CID 134447431) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide.

Molecular Properties

Compound NameN-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide
PubChem CID134447431
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC NameN-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide
SMILESN#CCC(=O)N1CCC(n2c(N(N)C(=O)c3cccnc3)nc3ccccc32)CC1
InChIInChI=1S/C21H21N7O2/c22-10-7-19(29)26-12-8-16(9-13-26)27-18-6-2-1-5-17(18)25-21(27)28(23)20(30)15-4-3-11-24-14-15/h1-6,11,14,16H,7-9,12-13,23H2
InChIKeyRXDMLSQIFYOESQ-UHFFFAOYSA-N
XLogP2.03
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide?
The IUPAC name of N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide (CID 134447431) is N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide.
What is the SMILES notation for N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide?
The canonical SMILES for N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide is N#CCC(=O)N1CCC(n2c(N(N)C(=O)c3cccnc3)nc3ccccc32)CC1.
What is the InChIKey of N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide?
The InChIKey is RXDMLSQIFYOESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c22-10-7-19(29)26-12-8-16(9-13-26)27-18-6-2-1-5-17(18)25-21(27)28(23)20(30)15-4-3-11-24-14-15/h1-6,11,14,16H,7-9,12-13,23H2.
What are the key properties of N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide?
N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide has a molecular weight of 403.45 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide is sourced from PubChem (CID 134447431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).