[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone

C19H18N4O4 — CID 70769034

IUPAC[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C19H18N4O4/c1-26-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19(25)14-5-6-16-17(12-14)21-27-20-16/h2-6,11-12H,7-10H2,1H3
InChIKeyXCXCWQDIFSNEIY-UHFFFAOYSA-N
MW366.38 g/mol
LogP1.83
Rot. Bonds3

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

[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (PubChem CID 70769034) has the molecular formula C19H18N4O4 and a molecular weight of 366.38 g/mol. Its IUPAC name is [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
PubChem CID70769034
Molecular FormulaC19H18N4O4
Molecular Weight366.38 g/mol
Exact Mass366.13
IUPAC Name[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C19H18N4O4/c1-26-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19(25)14-5-6-16-17(12-14)21-27-20-16/h2-6,11-12H,7-10H2,1H3
InChIKeyXCXCWQDIFSNEIY-UHFFFAOYSA-N
XLogP1.83
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 51.83
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-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone (CID 70769034) is [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)N2CCN(C(=O)c3ccc4nonc4c3)CC2)c1.
What is the InChIKey of [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
The InChIKey is XCXCWQDIFSNEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O4/c1-26-15-4-2-3-13(11-15)18(24)22-7-9-23(10-8-22)19(25)14-5-6-16-17(12-14)21-27-20-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone?
[4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone has a molecular weight of 366.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,1,3-benzoxadiazole-5-carbonyl)piperazin-1-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 70769034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).