[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone

C23H19N3O4 — CID 153446459

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1
InChIInChI=1S/C23H19N3O4/c1-24-18-5-2-15(3-6-18)16-8-10-26(11-9-16)23(27)19-13-21(30-25-19)17-4-7-20-22(12-17)29-14-28-20/h2-7,12-13,16H,8-11,14H2
InChIKeyFAARQKNPLWIKRN-UHFFFAOYSA-N
MW401.42 g/mol
LogP4.64
Rot. Bonds3

About [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone (PubChem CID 153446459) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone
PubChem CID153446459
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone
SMILES[C-]#[N+]c1ccc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1
InChIInChI=1S/C23H19N3O4/c1-24-18-5-2-15(3-6-18)16-8-10-26(11-9-16)23(27)19-13-21(30-25-19)17-4-7-20-22(12-17)29-14-28-20/h2-7,12-13,16H,8-11,14H2
InChIKeyFAARQKNPLWIKRN-UHFFFAOYSA-N
XLogP4.64
TPSA69.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzodioxol-5-yl)-1,2-oxazole-3-carboxylic acid;[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone;4-(4-isocyanophenyl)piperidine;methane
CID 161344090
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 146230021
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(3,4-difluorophenyl)piperidin-1-yl]methanone
CID 146230214
[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92758389
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(3-phenylmorpholin-4-yl)methanone
CID 146229731
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[(2R)-2-(2-chlorophenyl)pyrrolidin-1-yl]methanone
CID 51694751
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 50925893
1-[1-[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]cyclopropanecarbonyl]piperidine-4-carboxamide
CID 90504580
N-methyl-3-[3-(4-phenylpiperidine-1-carbonyl)-1,2-oxazol-5-yl]benzamide
CID 146230148
[4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 46096481

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone (CID 153446459) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone is [C-]#[N+]c1ccc(C2CCN(C(=O)c3cc(-c4ccc5c(c4)OCO5)on3)CC2)cc1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone?
The InChIKey is FAARQKNPLWIKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-24-18-5-2-15(3-6-18)16-8-10-26(11-9-16)23(27)19-13-21(30-25-19)17-4-7-20-22(12-17)29-14-28-20/h2-7,12-13,16H,8-11,14H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone has a molecular weight of 401.42 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-[4-(4-isocyanophenyl)piperidin-1-yl]methanone is sourced from PubChem (CID 153446459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).