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

C19H18N4O5 — CID 1457577

IUPAC[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1
InChIInChI=1S/C19H18N4O5/c1-12-7-8-16(27-12)17-20-18(28-21-17)14-5-3-9-22(11-14)19(24)13-4-2-6-15(10-13)23(25)26/h2,4,6-8,10,14H,3,5,9,11H2,1H3/t14-/m1/s1
InChIKeyDPEMNERXBCCDGD-CQSZACIVSA-N
MW382.38 g/mol
LogP3.57
Rot. Bonds4

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

[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (PubChem CID 1457577) has the molecular formula C19H18N4O5 and a molecular weight of 382.38 g/mol. Its IUPAC name is [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
PubChem CID1457577
Molecular FormulaC19H18N4O5
Molecular Weight382.38 g/mol
Exact Mass382.13
IUPAC Name[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
SMILESCc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1
InChIInChI=1S/C19H18N4O5/c1-12-7-8-16(27-12)17-20-18(28-21-17)14-5-3-9-22(11-14)19(24)13-4-2-6-15(10-13)23(25)26/h2,4,6-8,10,14H,3,5,9,11H2,1H3/t14-/m1/s1
InChIKeyDPEMNERXBCCDGD-CQSZACIVSA-N
XLogP3.57
TPSA115.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.57
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-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 3225907
[3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 42760683
[3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3226314
[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 1457622
(4-chlorophenyl)-[(3S)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1457612
[3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-nitrophenyl)methanone
CID 3654345
[(3R)-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-methylphenyl)methanone
CID 1456239
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone
CID 4010347
(3-methoxyphenyl)-[(3R)-3-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 1456109
(3-fluorophenyl)-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 3226144
1-[3-[(3S)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]sulfonylphenyl]ethanone
CID 1457484
(3-methylphenyl)-[(3S)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 1457328

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone (CID 1457577) is [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is Cc1ccc(-c2noc([C@@H]3CCCN(C(=O)c4cccc([N+](=O)[O-])c4)C3)n2)o1.
What is the InChIKey of [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
The InChIKey is DPEMNERXBCCDGD-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18N4O5/c1-12-7-8-16(27-12)17-20-18(28-21-17)14-5-3-9-22(11-14)19(24)13-4-2-6-15(10-13)23(25)26/h2,4,6-8,10,14H,3,5,9,11H2,1H3/t14-/m1/s1.
What are the key properties of [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone?
[(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone has a molecular weight of 382.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3-nitrophenyl)methanone is sourced from PubChem (CID 1457577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).