4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

C19H22N4O2 — CID 9087319

IUPAC4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(-c3nnco3)cc1)C2
InChIInChI=1S/C19H22N4O2/c1-18(2)14-8-9-19(18,3)15(10-14)21-22-16(24)12-4-6-13(7-5-12)17-23-20-11-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,22,24)/b21-15+/t14-,19+/m1/s1
InChIKeyXOZBLLMOTSZDST-NGLLWNRRSA-N
MW338.41 g/mol
LogP3.67
Rot. Bonds3

About 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide

4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (PubChem CID 9087319) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.

Molecular Properties

Compound Name4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
PubChem CID9087319
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
SMILESCC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(-c3nnco3)cc1)C2
InChIInChI=1S/C19H22N4O2/c1-18(2)14-8-9-19(18,3)15(10-14)21-22-16(24)12-4-6-13(7-5-12)17-23-20-11-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,22,24)/b21-15+/t14-,19+/m1/s1
InChIKeyXOZBLLMOTSZDST-NGLLWNRRSA-N
XLogP3.67
TPSA80.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 7129928
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23350614
methyl 4-[[(Z)-[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]benzoate
CID 9371298
4-(1,3-dithiolan-2-yl)-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327983
4-(propan-2-yloxymethyl)-N-[(Z)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328126
tert-butyl N-[4-[[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamoyl]phenyl]carbamate
CID 9371997
4-pyrrolidin-1-ylsulfonyl-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327886
3-bromo-N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23314749
3-(carbamoylamino)-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23328034
2-hydroxy-N-[(E)-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 25251646
N-[(E)-[(1R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]pyridine-2-carboxamide
CID 23327830
3-methyl-4-nitro-N-[(Z)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide
CID 23327864

Frequently Asked Questions

What is the IUPAC name of 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The IUPAC name of 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide (CID 9087319) is 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide.
What is the SMILES notation for 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The canonical SMILES for 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is CC1(C)[C@@H]2CC[C@@]1(C)/C(=N/NC(=O)c1ccc(-c3nnco3)cc1)C2.
What is the InChIKey of 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
The InChIKey is XOZBLLMOTSZDST-NGLLWNRRSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-18(2)14-8-9-19(18,3)15(10-14)21-22-16(24)12-4-6-13(7-5-12)17-23-20-11-25-17/h4-7,11,14H,8-10H2,1-3H3,(H,22,24)/b21-15+/t14-,19+/m1/s1.
What are the key properties of 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide?
4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide has a molecular weight of 338.41 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,4-oxadiazol-2-yl)-N-[(E)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]benzamide is sourced from PubChem (CID 9087319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).