1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

C22H22N6O2 — CID 126460633

IUPAC1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C22H22N6O2/c29-22(24-18-3-1-2-17(13-18)19-6-9-23-25-19)16-7-10-28(11-8-16)14-15-4-5-20-21(12-15)27-30-26-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,25)(H,24,29)
InChIKeyCUMLREZJHRMNBR-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.46
Rot. Bonds5

About 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide (PubChem CID 126460633) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
PubChem CID126460633
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
SMILESO=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2ccc3nonc3c2)CC1
InChIInChI=1S/C22H22N6O2/c29-22(24-18-3-1-2-17(13-18)19-6-9-23-25-19)16-7-10-28(11-8-16)14-15-4-5-20-21(12-15)27-30-26-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,25)(H,24,29)
InChIKeyCUMLREZJHRMNBR-UHFFFAOYSA-N
XLogP3.46
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 42519475
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CID 29211136
1-[[5-[(2S)-oxan-2-yl]furan-2-yl]methyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
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1-(dimethylsulfamoyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
CID 72888802
N-[3-(1H-pyrazol-5-yl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-7-carboxamide
CID 138013343
N-[3-(1H-pyrazol-5-yl)phenyl]-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
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CID 64563413
1-[[3-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122090082
1-(pyridin-4-ylmethyl)-N-[3-(1,3-thiazol-4-yl)phenyl]piperidine-4-carboxamide
CID 42517113
N-[3-(1H-pyrazol-5-yl)phenyl]azepane-1-carboxamide
CID 79157648
2-cyclopropyl-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide (CID 126460633) is 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide is O=C(Nc1cccc(-c2ccn[nH]2)c1)C1CCN(Cc2ccc3nonc3c2)CC1.
What is the InChIKey of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
The InChIKey is CUMLREZJHRMNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2/c29-22(24-18-3-1-2-17(13-18)19-6-9-23-25-19)16-7-10-28(11-8-16)14-15-4-5-20-21(12-15)27-30-26-20/h1-6,9,12-13,16H,7-8,10-11,14H2,(H,23,25)(H,24,29).
What are the key properties of 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide?
1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide has a molecular weight of 402.46 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,1,3-benzoxadiazol-5-ylmethyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 126460633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).