[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone

C19H17N3O4 — CID 17011771

IUPAC[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H17N3O4/c23-19(14-5-7-15(8-6-14)22(24)25)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2
InChIKeyIQMBYZNUVOVVDB-UHFFFAOYSA-N
MW351.36 g/mol
LogP3.76
Rot. Bonds3

About [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone

[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone (PubChem CID 17011771) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
PubChem CID17011771
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3o2)CC1
InChIInChI=1S/C19H17N3O4/c23-19(14-5-7-15(8-6-14)22(24)25)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2
InChIKeyIQMBYZNUVOVVDB-UHFFFAOYSA-N
XLogP3.76
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-[3-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl]-4-nitrobenzamide
CID 25495650
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 51144949
1-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenyl]-3-phenylurea
CID 39952257
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 49192438
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 31187279
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone
CID 21007916
2-[4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 24503509
4-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N-(2-cyanoethyl)benzenesulfonamide
CID 32758925
1,3-benzothiazol-6-yl-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methanone
CID 9450209
(4-nitrophenyl)-[4-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 90539870
3-[4-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 31187389
2-[1-(2-nitrophenyl)piperidin-4-yl]-1,3-benzoxazole
CID 33089272

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone (CID 17011771) is [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCC(c2nc3ccccc3o2)CC1.
What is the InChIKey of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is IQMBYZNUVOVVDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c23-19(14-5-7-15(8-6-14)22(24)25)21-11-9-13(10-12-21)18-20-16-3-1-2-4-17(16)26-18/h1-8,13H,9-12H2.
What are the key properties of [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone?
[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 351.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 17011771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).