[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

C17H15N3O5 — CID 34738091

IUPAC[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C17H15N3O5/c21-17(14-7-8-15(24-14)20(22)23)19-9-3-4-11(10-19)16-18-12-5-1-2-6-13(12)25-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1
InChIKeyQVZUUIHUTPGVKU-NSHDSACASA-N
MW341.32 g/mol
LogP3.35
Rot. Bonds3

About [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone

[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 34738091) has the molecular formula C17H15N3O5 and a molecular weight of 341.32 g/mol. Its IUPAC name is [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
PubChem CID34738091
Molecular FormulaC17H15N3O5
Molecular Weight341.32 g/mol
Exact Mass341.10
IUPAC Name[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])o1)N1CCC[C@H](c2nc3ccccc3o2)C1
InChIInChI=1S/C17H15N3O5/c21-17(14-7-8-15(24-14)20(22)23)19-9-3-4-11(10-19)16-18-12-5-1-2-6-13(12)25-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1
InChIKeyQVZUUIHUTPGVKU-NSHDSACASA-N
XLogP3.35
TPSA102.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[4-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 86984028
[(3R)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 38317016
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 42957516
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 47026887
[3-(methylamino)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone;hydrochloride
CID 119489082
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-hydroxy-3,4-dimethylphenyl)methanone
CID 87016631
3-[(3R)-3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,5,6,7-tetrahydrocyclopenta[b]pyridin-2-one
CID 99937856
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)methanone
CID 146080671
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 51119873
[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1H-pyrazolo[5,4-b]pyridin-6-yl)methanone
CID 139599749
azocan-1-yl-(5-nitrofuran-2-yl)methanone
CID 3312856
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
CID 17011771

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The IUPAC name of [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 34738091) is [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone.
What is the SMILES notation for [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The canonical SMILES for [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is O=C(c1ccc([N+](=O)[O-])o1)N1CCC[C@H](c2nc3ccccc3o2)C1.
What is the InChIKey of [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
The InChIKey is QVZUUIHUTPGVKU-NSHDSACASA-N. The full InChI is InChI=1S/C17H15N3O5/c21-17(14-7-8-15(24-14)20(22)23)19-9-3-4-11(10-19)16-18-12-5-1-2-6-13(12)25-16/h1-2,5-8,11H,3-4,9-10H2/t11-/m0/s1.
What are the key properties of [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone?
[(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 341.32 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 34738091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).