2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

C17H22N4O3 — CID 8539713

IUPAC2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@@H](C)CN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIInChI=1S/C17H22N4O3/c1-11-8-12(2)10-20(9-11)13(3)16-18-19-17(24-16)14-4-6-15(7-5-14)21(22)23/h4-7,11-13H,8-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyWIKUAGQISFWWMG-UPJWGTAASA-N
MW330.39 g/mol
LogP3.68
Rot. Bonds4

About 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole

2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (PubChem CID 8539713) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
PubChem CID8539713
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
SMILESC[C@@H]1C[C@@H](C)CN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1
InChIInChI=1S/C17H22N4O3/c1-11-8-12(2)10-20(9-11)13(3)16-18-19-17(24-16)14-4-6-15(7-5-14)21(22)23/h4-7,11-13H,8-10H2,1-3H3/t11-,12-,13+/m1/s1
InChIKeyWIKUAGQISFWWMG-UPJWGTAASA-N
XLogP3.68
TPSA85.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 53.68
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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Related Compounds

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CID 11264781
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2-[4-[1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55470939
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CID 950365
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CID 62856211
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CID 46614929
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CID 8636329
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CID 7716406
2-[1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 86885579
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-nitrobenzoate
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2-[(1R)-1-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole (CID 8539713) is 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is C[C@@H]1C[C@@H](C)CN([C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)C1.
What is the InChIKey of 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
The InChIKey is WIKUAGQISFWWMG-UPJWGTAASA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11-8-12(2)10-20(9-11)13(3)16-18-19-17(24-16)14-4-6-15(7-5-14)21(22)23/h4-7,11-13H,8-10H2,1-3H3/t11-,12-,13+/m1/s1.
What are the key properties of 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole?
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole has a molecular weight of 330.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 8539713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).