(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone

C16H18N4O5 — CID 124619794

IUPAC(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC[C@@H]2c2ncon2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H18N4O5/c1-10-13(20(22)23)7-11(8-14(10)24-2)16(21)19-6-4-3-5-12(19)15-17-9-25-18-15/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1
InChIKeyMNGSHJXIDUMNND-GFCCVEGCSA-N
MW346.34 g/mol
LogP2.66
Rot. Bonds4

About (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone

(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone (PubChem CID 124619794) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
PubChem CID124619794
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
SMILESCOc1cc(C(=O)N2CCCC[C@@H]2c2ncon2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C16H18N4O5/c1-10-13(20(22)23)7-11(8-14(10)24-2)16(21)19-6-4-3-5-12(19)15-17-9-25-18-15/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1
InChIKeyMNGSHJXIDUMNND-GFCCVEGCSA-N
XLogP2.66
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

(3-cyclopropyl-4-methoxyphenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 125139175
2-(2-methoxy-5-methylphenyl)-1-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 136534988
(3,5-dimethylfuran-2-yl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99778689
(4-methoxy-3-nitrophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94616465
(3-chlorophenyl)-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124617199
[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]-[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 124888579
[2-(methoxymethyl)-4-methyl-1,3-thiazol-5-yl]-[(2S)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 99828604
[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 167948922
1-[2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 166211162
N,N-dimethyl-2-(1,2,4-oxadiazol-3-yl)azepane-1-carboxamide
CID 91650313
[(2R)-2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 125142071
(3-methylbenzotriazol-5-yl)-[2-(1,2,4-oxadiazol-3-yl)azepan-1-yl]methanone
CID 86806177

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone (CID 124619794) is (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone is COc1cc(C(=O)N2CCCC[C@@H]2c2ncon2)cc([N+](=O)[O-])c1C.
What is the InChIKey of (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is MNGSHJXIDUMNND-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-10-13(20(22)23)7-11(8-14(10)24-2)16(21)19-6-4-3-5-12(19)15-17-9-25-18-15/h7-9,12H,3-6H2,1-2H3/t12-/m1/s1.
What are the key properties of (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone?
(3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 346.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-methyl-5-nitrophenyl)-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 124619794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).