2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone

C17H16N4O2 — CID 2823015

IUPAC2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2nonc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16N4O2/c22-17(13-6-7-15-16(12-13)19-23-18-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyWKQIURCABCBPLX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.19
Rot. Bonds2

About 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone

2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone (PubChem CID 2823015) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
PubChem CID2823015
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1ccc2nonc2c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C17H16N4O2/c22-17(13-6-7-15-16(12-13)19-23-18-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2
InChIKeyWKQIURCABCBPLX-UHFFFAOYSA-N
XLogP2.19
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone (CID 2823015) is 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone is O=C(c1ccc2nonc2c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is WKQIURCABCBPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c22-17(13-6-7-15-16(12-13)19-23-18-15)21-10-8-20(9-11-21)14-4-2-1-3-5-14/h1-7,12H,8-11H2.
What are the key properties of 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone?
2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 308.34 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoxadiazol-5-yl-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 2823015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).