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

C21H19N3O4 — CID 3237306

IUPAC[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19N3O4/c25-21(24-10-8-23(9-11-24)16-4-2-1-3-5-16)17-13-19(28-22-17)15-6-7-18-20(12-15)27-14-26-18/h1-7,12-13H,8-11,14H2
InChIKeyBEXJZKUDUSGFCP-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.03
Rot. Bonds3

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

[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 3237306) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID3237306
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C21H19N3O4/c25-21(24-10-8-23(9-11-24)16-4-2-1-3-5-16)17-13-19(28-22-17)15-6-7-18-20(12-15)27-14-26-18/h1-7,12-13H,8-11,14H2
InChIKeyBEXJZKUDUSGFCP-UHFFFAOYSA-N
XLogP3.03
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-allyl-5-(1,3-benzodioxol-5-yl)isoxazole-3-carboxamide
CID 3423164
5-(1,3-benzodioxol-5-yl)-N-(sec-butyl)isoxazole-3-carboxamide
CID 3662254
[5-(1,3-Benzodioxol-5-yl)-1,2-oxazol-3-yl]-piperidin-1-ylmethanone
CID 4080332
1-{[5-(1,3-Benzodioxol-5-yl)-3-isoxazolyl]carbonyl}-2-methylpiperidine
CID 4319000
5-(1,3-benzodioxol-5-yl)-N,N-diethylisoxazole-3-carboxamide
CID 4524979
5-(1,3-benzodioxol-5-yl)-N-isopropyl-3-isoxazolecarboxamide
CID 5052952
5-(1,3-benzodioxol-5-yl)-N-isobutylisoxazole-3-carboxamide
CID 15993269
5-(1,3-benzodioxol-5-yl)-N-butylisoxazole-3-carboxamide
CID 15994188
5-(1,3-benzodioxol-5-yl)-N-propylisoxazole-3-carboxamide
CID 16002469
1-[5-(2H-1,3-Benzodioxol-5-YL)-1,2-oxazole-3-carbonyl]-4-methylpiperidine
CID 16003877
5-(1,3-benzodioxol-5-yl)-N-[3-(diethylamino)propyl]isoxazole-3-carboxamide
CID 17252939
N-(1,3-benzodioxol-5-ylmethyl)-5-(4-methylphenyl)-3-isoxazolecarboxamide
CID 1093805

Frequently Asked Questions

What is the IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 3237306) is [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1cc(-c2ccc3c(c2)OCO3)on1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is BEXJZKUDUSGFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c25-21(24-10-8-23(9-11-24)16-4-2-1-3-5-16)17-13-19(28-22-17)15-6-7-18-20(12-15)27-14-26-18/h1-7,12-13H,8-11,14H2.
What are the key properties of [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 377.40 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 3237306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).