2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide

C21H15N5O4 — CID 90562473

IUPAC2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O4/c27-21(16-8-2-4-10-18(16)26(28)29)23-17-9-3-1-6-14(17)12-19-24-20(25-30-19)15-7-5-11-22-13-15/h1-11,13H,12H2,(H,23,27)
InChIKeyQLIPTOQZDPOOSV-UHFFFAOYSA-N
MW401.38 g/mol
LogP3.88
Rot. Bonds6

About 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide

2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide (PubChem CID 90562473) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide.

Molecular Properties

Compound Name2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
PubChem CID90562473
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC Name2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
SMILESO=C(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H15N5O4/c27-21(16-8-2-4-10-18(16)26(28)29)23-17-9-3-1-6-14(17)12-19-24-20(25-30-19)15-7-5-11-22-13-15/h1-11,13H,12H2,(H,23,27)
InChIKeyQLIPTOQZDPOOSV-UHFFFAOYSA-N
XLogP3.88
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-2-(trifluoromethyl)benzamide
CID 90562478
2,3,4-trifluoro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562645
3-methoxy-1-methyl-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyrazole-4-carboxamide
CID 71800518
5-methyl-1-phenyl-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyrazole-4-carboxamide
CID 90562411
N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]oxane-4-carboxamide
CID 90562611
1-methyl-3-phenyl-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]pyrazole-5-carboxamide
CID 71800507
4-methyl-3-nitro-N-[2-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide
CID 90562912
1-(3,5-dimethylphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90562669
1-prop-2-enyl-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90562689
1-(4-fluorophenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 71800527
1-(2-ethoxyphenyl)-3-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]urea
CID 90562672
N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]-1,3-benzothiazole-6-carboxamide
CID 86263821

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The IUPAC name of 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide (CID 90562473) is 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide.
What is the SMILES notation for 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The canonical SMILES for 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide is O=C(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
The InChIKey is QLIPTOQZDPOOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-21(16-8-2-4-10-18(16)26(28)29)23-17-9-3-1-6-14(17)12-19-24-20(25-30-19)15-7-5-11-22-13-15/h1-11,13H,12H2,(H,23,27).
What are the key properties of 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide?
2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide has a molecular weight of 401.38 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[2-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]phenyl]benzamide is sourced from PubChem (CID 90562473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).