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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Related Compounds

N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045127
N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045361
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110712108
tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
CID 90045488
N-[3-[1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]benzimidazol-2-yl]propyl]pyridine-3-carboxamide
CID 16964538
5-[2-[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 155952808
N-[2-[4-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-N-methylpyridine-3-carboxamide
CID 53151061
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964378
1-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]-3,3-diphenylpropan-1-one
CID 10812266
3-oxo-3-[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]propanenitrile
CID 129491996
3-oxo-3-(2-pyridin-3-ylpyrrolidin-1-yl)propanenitrile
CID 121204678
[4-[2-methyl-5-(trifluoromethyl)benzimidazol-1-yl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 42479114

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).