[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone

C19H20N4O3 — CID 56889828

IUPAC[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-4-2-3-15(12-16)19(24)23-9-7-22(8-10-23)13-14-5-6-17-18(11-14)21-26-20-17/h2-6,11-12H,7-10,13H2,1H3
InChIKeyWFNHXYWDZOVSBB-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.19
Rot. Bonds4

About [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone

[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 56889828) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID56889828
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(Cc3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C19H20N4O3/c1-25-16-4-2-3-15(12-16)19(24)23-9-7-22(8-10-23)13-14-5-6-17-18(11-14)21-26-20-17/h2-6,11-12H,7-10,13H2,1H3
InChIKeyWFNHXYWDZOVSBB-UHFFFAOYSA-N
XLogP2.19
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 56889828) is [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(Cc3ccc4nonc4c3)CC2)c1.
What is the InChIKey of [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is WFNHXYWDZOVSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-25-16-4-2-3-15(12-16)19(24)23-9-7-22(8-10-23)13-14-5-6-17-18(11-14)21-26-20-17/h2-6,11-12H,7-10,13H2,1H3.
What are the key properties of [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 352.39 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazol-5-ylmethyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 56889828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).