(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

C19H24N4O5 — CID 43046218

IUPAC(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCc2nc(C(C)C)no2)CC1
InChIInChI=1S/C19H24N4O5/c1-12(2)18-20-17(28-21-18)11-27-19(24)15-10-14(23(25)26)4-5-16(15)22-8-6-13(3)7-9-22/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyQRCLVBSSWVFCSL-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.69
Rot. Bonds6

About (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (PubChem CID 43046218) has the molecular formula C19H24N4O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.

Molecular Properties

Compound Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
PubChem CID43046218
Molecular FormulaC19H24N4O5
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
SMILESCC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCc2nc(C(C)C)no2)CC1
InChIInChI=1S/C19H24N4O5/c1-12(2)18-20-17(28-21-18)11-27-19(24)15-10-14(23(25)26)4-5-16(15)22-8-6-13(3)7-9-22/h4-5,10,12-13H,6-9,11H2,1-3H3
InChIKeyQRCLVBSSWVFCSL-UHFFFAOYSA-N
XLogP3.69
TPSA111.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 46528687
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 55544923
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649633
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649687
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 5-nitro-2-piperidin-1-ylbenzoate
CID 29491110
[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 27970235
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate
CID 7649650
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(4-methylpiperidin-1-yl)-5-nitrobenzamide
CID 55653108
2-(4-methylpiperidin-1-yl)-5-nitro-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]benzamide
CID 55780521
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138
[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 55574519

Frequently Asked Questions

What is the IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The IUPAC name of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate (CID 43046218) is (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate.
What is the SMILES notation for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The canonical SMILES for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)OCc2nc(C(C)C)no2)CC1.
What is the InChIKey of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
The InChIKey is QRCLVBSSWVFCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O5/c1-12(2)18-20-17(28-21-18)11-27-19(24)15-10-14(23(25)26)4-5-16(15)22-8-6-13(3)7-9-22/h4-5,10,12-13H,6-9,11H2,1-3H3.
What are the key properties of (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate?
(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate has a molecular weight of 388.42 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl 2-(4-methylpiperidin-1-yl)-5-nitrobenzoate is sourced from PubChem (CID 43046218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).