N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide

C23H17ClN4O2 — CID 91175450

IUPACN-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#CC(Cl)(c1ccccc1)c1ccc(NC(=O)C2C=C(c3cccnc3)NO2)cc1
InChIInChI=1S/C23H17ClN4O2/c24-23(15-25,17-6-2-1-3-7-17)18-8-10-19(11-9-18)27-22(29)21-13-20(28-30-21)16-5-4-12-26-14-16/h1-14,21,28H,(H,27,29)
InChIKeyHQXPUKKWJYJMQX-UHFFFAOYSA-N
MW416.87 g/mol
LogP3.97
Rot. Bonds5

About N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide

N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide (PubChem CID 91175450) has the molecular formula C23H17ClN4O2 and a molecular weight of 416.87 g/mol. Its IUPAC name is N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
PubChem CID91175450
Molecular FormulaC23H17ClN4O2
Molecular Weight416.87 g/mol
Exact Mass416.10
IUPAC NameN-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
SMILESN#CC(Cl)(c1ccccc1)c1ccc(NC(=O)C2C=C(c3cccnc3)NO2)cc1
InChIInChI=1S/C23H17ClN4O2/c24-23(15-25,17-6-2-1-3-7-17)18-8-10-19(11-9-18)27-22(29)21-13-20(28-30-21)16-5-4-12-26-14-16/h1-14,21,28H,(H,27,29)
InChIKeyHQXPUKKWJYJMQX-UHFFFAOYSA-N
XLogP3.97
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.87
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-cyano-3-phenyl-3-[4-[(3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carbonyl)amino]phenyl]propanoic acid
CID 90913968
N-[4-(1-cyano-2-hydroxy-1-phenylethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 90873632
(5S)-N-[4-[hydroxy(phenyl)methyl]phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 91198422
N-[4-(2-hydroxy-1-phenylethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 90722641
N-[4-[ethylamino(phenyl)methyl]phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide
CID 91040675
N-[4-(chloro-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide;hydrochloride
CID 139923432
N-[4-(1-cyano-3-hydroxy-1-phenylpropyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510768
N-[4-[hydroxy(diphenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 18510682
N'-hydroxy-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboximidamide
CID 57265822
N-[4-(azido-cyano-phenylmethyl)phenyl]-2-(3-pyridin-3-yl-4,5-dihydro-1,2-oxazol-5-yl)acetamide
CID 139923393
N-[4-(2-amino-1-morpholin-4-yl-2-oxo-1-phenylethyl)phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide;hydrate
CID 18510744
(5S)-N-[4-[chloro(phenyl)methyl]phenyl]-3-pyridin-3-yl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 69194040

Frequently Asked Questions

What is the IUPAC name of N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide (CID 91175450) is N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide is N#CC(Cl)(c1ccccc1)c1ccc(NC(=O)C2C=C(c3cccnc3)NO2)cc1.
What is the InChIKey of N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide?
The InChIKey is HQXPUKKWJYJMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClN4O2/c24-23(15-25,17-6-2-1-3-7-17)18-8-10-19(11-9-18)27-22(29)21-13-20(28-30-21)16-5-4-12-26-14-16/h1-14,21,28H,(H,27,29).
What are the key properties of N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide?
N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide has a molecular weight of 416.87 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloro-cyano-phenylmethyl)phenyl]-3-pyridin-3-yl-2,5-dihydro-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 91175450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).