1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol

C17H22N4O4 — CID 111332122

IUPAC1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
SMILESCCC(O)C1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H22N4O4/c1-2-15(22)14-5-3-4-10-20(14)11-16-18-17(19-25-16)12-6-8-13(9-7-12)21(23)24/h6-9,14-15,22H,2-5,10-11H2,1H3
InChIKeyQTHMBKLKVHZYRI-UHFFFAOYSA-N
MW346.39 g/mol
LogP2.77
Rot. Bonds6

About 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol

1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol (PubChem CID 111332122) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
PubChem CID111332122
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Name1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol
SMILESCCC(O)C1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C17H22N4O4/c1-2-15(22)14-5-3-4-10-20(14)11-16-18-17(19-25-16)12-6-8-13(9-7-12)21(23)24/h6-9,14-15,22H,2-5,10-11H2,1H3
InChIKeyQTHMBKLKVHZYRI-UHFFFAOYSA-N
XLogP2.77
TPSA105.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-[(2-ethylpiperidin-1-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 87012419
1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909036
5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 55827095
(1R)-1-[(2R)-1-[(4-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 95353429
N-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methanesulfonamide
CID 87015287
N-butyl-N-[2-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 90488582
1-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethanamine
CID 63255943
3-(4-ethoxyphenyl)-5-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 46573079
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-nitrobenzamide
CID 8836075
[1-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]methanol
CID 60684976
3-[1-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110923448
5-[(4-nitrophenoxy)methyl]-3-(4-nitrophenyl)-1,2,4-oxadiazole
CID 19657979

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol?
The IUPAC name of 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol (CID 111332122) is 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol.
What is the SMILES notation for 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol?
The canonical SMILES for 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol is CCC(O)C1CCCCN1Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol?
The InChIKey is QTHMBKLKVHZYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-15(22)14-5-3-4-10-20(14)11-16-18-17(19-25-16)12-6-8-13(9-7-12)21(23)24/h6-9,14-15,22H,2-5,10-11H2,1H3.
What are the key properties of 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol?
1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol has a molecular weight of 346.39 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-2-yl]propan-1-ol is sourced from PubChem (CID 111332122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).