1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide

C22H19N3O3 — CID 97352135

IUPAC1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H19N3O3/c26-22(19-10-12-25(27)13-11-19)23-15-20-14-21(24-28-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,20H,14-15H2,(H,23,26)/t20-/m0/s1
InChIKeyOXESVJXXYQRSJO-FQEVSTJZSA-N
MW373.41 g/mol
LogP2.91
Rot. Bonds5

About 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide

1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide (PubChem CID 97352135) has the molecular formula C22H19N3O3 and a molecular weight of 373.41 g/mol. Its IUPAC name is 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound Name1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide
PubChem CID97352135
Molecular FormulaC22H19N3O3
Molecular Weight373.41 g/mol
Exact Mass373.14
IUPAC Name1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide
SMILESO=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)c1cc[n+]([O-])cc1
InChIInChI=1S/C22H19N3O3/c26-22(19-10-12-25(27)13-11-19)23-15-20-14-21(24-28-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,20H,14-15H2,(H,23,26)/t20-/m0/s1
InChIKeyOXESVJXXYQRSJO-FQEVSTJZSA-N
XLogP2.91
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-4,5-dihydro-1,2-oxazol-5-yl)methyl]benzamide
CID 102548684
1-phenyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropane-1-carboxamide
CID 134945804
N-[[3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-phenylbenzamide
CID 45243375
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 138989465
N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 167894639
ethyl 4-[[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
CID 75511031
(5R)-5-[(4-methylphenyl)sulfonylmethyl]-3-phenyl-4,5-dihydro-1,2-oxazole
CID 139187390
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
2-[[[4-[4-[(5R)-5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]phenyl]methylamino]oxymethyl]benzoic acid
CID 89030715
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163

Frequently Asked Questions

What is the IUPAC name of 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide?
The IUPAC name of 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide (CID 97352135) is 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide is O=C(NC[C@@H]1CC(c2ccc(-c3ccccc3)cc2)=NO1)c1cc[n+]([O-])cc1.
What is the InChIKey of 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide?
The InChIKey is OXESVJXXYQRSJO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19N3O3/c26-22(19-10-12-25(27)13-11-19)23-15-20-14-21(24-28-20)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,20H,14-15H2,(H,23,26)/t20-/m0/s1.
What are the key properties of 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide?
1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxido-N-[[(5S)-3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 97352135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).