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

C21H20N6O2 — CID 90045361

IUPACN-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
SMILESN#CCC(=O)N1CCCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)C1
InChIInChI=1S/C21H20N6O2/c22-10-9-19(28)26-12-4-6-16(14-26)27-18-8-2-1-7-17(18)24-21(27)25-20(29)15-5-3-11-23-13-15/h1-3,5,7-8,11,13,16H,4,6,9,12,14H2,(H,24,25,29)
InChIKeyKXDPOXVJEDRXKJ-UHFFFAOYSA-N
MW388.43 g/mol
LogP2.76
Rot. Bonds4

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

N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide (PubChem CID 90045361) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
PubChem CID90045361
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC NameN-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide
SMILESN#CCC(=O)N1CCCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)C1
InChIInChI=1S/C21H20N6O2/c22-10-9-19(28)26-12-4-6-16(14-26)27-18-8-2-1-7-17(18)24-21(27)25-20(29)15-5-3-11-23-13-15/h1-3,5,7-8,11,13,16H,4,6,9,12,14H2,(H,24,25,29)
InChIKeyKXDPOXVJEDRXKJ-UHFFFAOYSA-N
XLogP2.76
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045127
tert-butyl 4-[2-(pyridine-3-carbonylamino)benzimidazol-1-yl]piperidine-1-carboxylate
CID 90045488
N-[1-[1-(2-cyanoacetyl)piperidin-4-yl]benzimidazol-2-yl]pyridine-3-carbohydrazide
CID 134447431
N-[1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]pyridine-3-carboxamide
CID 90045404
N-[(1-cyclopropylbenzimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110712108
4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
CID 90044226
4-(aminomethyl)-N-(1-cyclopentylbenzimidazol-2-yl)benzamide;hydrochloride
CID 119332720
N-(1-cyclopentylbenzimidazol-2-yl)-2-methylpyridine-4-carboxamide
CID 136538090
N-[2-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16964378
N-[1-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]ethyl]pyridine-3-carboxamide
CID 16963892
4-chloro-N-(1-piperidin-3-ylbenzimidazol-2-yl)benzamide
CID 90045123
N-[7-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]benzamide
CID 118223783

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide (CID 90045361) is N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide is N#CCC(=O)N1CCCC(n2c(NC(=O)c3cccnc3)nc3ccccc32)C1.
What is the InChIKey of N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide?
The InChIKey is KXDPOXVJEDRXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c22-10-9-19(28)26-12-4-6-16(14-26)27-18-8-2-1-7-17(18)24-21(27)25-20(29)15-5-3-11-23-13-15/h1-3,5,7-8,11,13,16H,4,6,9,12,14H2,(H,24,25,29).
What are the key properties of N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide?
N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide has a molecular weight of 388.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]benzimidazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 90045361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).