5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile

C17H18N4O3 — CID 950365

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)C1
InChIInChI=1S/C17H18N4O3/c1-11-7-12(2)10-20(9-11)17-15(8-18)19-16(24-17)13-3-5-14(6-4-13)21(22)23/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYLDULFYBKSPFSD-RYUDHWBXSA-N
MW326.36 g/mol
LogP3.60
Rot. Bonds3

About 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile (PubChem CID 950365) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
PubChem CID950365
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)C1
InChIInChI=1S/C17H18N4O3/c1-11-7-12(2)10-20(9-11)17-15(8-18)19-16(24-17)13-3-5-14(6-4-13)21(22)23/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyYLDULFYBKSPFSD-RYUDHWBXSA-N
XLogP3.60
TPSA96.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile (CID 950365) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile is C[C@H]1C[C@H](C)CN(c2oc(-c3ccc([N+](=O)[O-])cc3)nc2C#N)C1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is YLDULFYBKSPFSD-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-11-7-12(2)10-20(9-11)17-15(8-18)19-16(24-17)13-3-5-14(6-4-13)21(22)23/h3-6,11-12H,7,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 326.36 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-(4-nitrophenyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 950365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).