5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

C19H19N5O3 — CID 92703273

IUPAC5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCCN(c2ccc(-c3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H19N5O3/c1-13-3-2-10-23(12-13)16-5-4-15(11-17(16)24(25)26)19-21-18(22-27-19)14-6-8-20-9-7-14/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyLNVWLAXGDPPIRW-ZDUSSCGKSA-N
MW365.39 g/mol
LogP3.94
Rot. Bonds4

About 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole

5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (PubChem CID 92703273) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
PubChem CID92703273
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole
SMILESC[C@H]1CCCN(c2ccc(-c3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H19N5O3/c1-13-3-2-10-23(12-13)16-5-4-15(11-17(16)24(25)26)19-21-18(22-27-19)14-6-8-20-9-7-14/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1
InChIKeyLNVWLAXGDPPIRW-ZDUSSCGKSA-N
XLogP3.94
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.94
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

5-(3-nitro-4-pyrrolidin-1-ylphenyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 46265071
3-(4-methylphenyl)-5-[3-nitro-4-(4-phenylpiperazin-1-yl)phenyl]-1,2,4-oxadiazole
CID 46264899
4-(3,5-dimethylpiperidin-1-yl)-3-nitro-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 78839036
4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 7831848
2-[5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]phenol
CID 136611537
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
N,N-dimethyl-4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzamide
CID 25347780
5-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-nitrophenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 46264978
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7593740
3-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyridin-4-yl-1,2,4-oxadiazole
CID 50769405
3-(1-methylindol-5-yl)-5-[4-[(2R)-2-methylpiperidin-1-yl]-3-nitrophenyl]-1,2,4-oxadiazole
CID 124567731
3-(2-ethoxyphenyl)-5-(3-nitro-4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 25255972

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole (CID 92703273) is 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is C[C@H]1CCCN(c2ccc(-c3nc(-c4ccncc4)no3)cc2[N+](=O)[O-])C1.
What is the InChIKey of 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
The InChIKey is LNVWLAXGDPPIRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-13-3-2-10-23(12-13)16-5-4-15(11-17(16)24(25)26)19-21-18(22-27-19)14-6-8-20-9-7-14/h4-9,11,13H,2-3,10,12H2,1H3/t13-/m0/s1.
What are the key properties of 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole?
5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole has a molecular weight of 365.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3S)-3-methylpiperidin-1-yl]-3-nitrophenyl]-3-pyridin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 92703273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).