1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone

C20H19N9O2 — CID 163473905

IUPAC1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(/C=C/c2ccc3nonc3c2)CC1
InChIInChI=1S/C20H19N9O2/c30-20(12-16-2-3-17(13-21-16)29-14-22-25-26-29)28-9-7-27(8-10-28)6-5-15-1-4-18-19(11-15)24-31-23-18/h1-6,11,13-14H,7-10,12H2/b6-5+
InChIKeyBYVARJMJZYIIMQ-AATRIKPKSA-N
MW417.43 g/mol
LogP0.95
Rot. Bonds5

About 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone

1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (PubChem CID 163473905) has the molecular formula C20H19N9O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
PubChem CID163473905
Molecular FormulaC20H19N9O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC Name1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(/C=C/c2ccc3nonc3c2)CC1
InChIInChI=1S/C20H19N9O2/c30-20(12-16-2-3-17(13-21-16)29-14-22-25-26-29)28-9-7-27(8-10-28)6-5-15-1-4-18-19(11-15)24-31-23-18/h1-6,11,13-14H,7-10,12H2/b6-5+
InChIKeyBYVARJMJZYIIMQ-AATRIKPKSA-N
XLogP0.95
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (CID 163473905) is 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(/C=C/c2ccc3nonc3c2)CC1.
What is the InChIKey of 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The InChIKey is BYVARJMJZYIIMQ-AATRIKPKSA-N. The full InChI is InChI=1S/C20H19N9O2/c30-20(12-16-2-3-17(13-21-16)29-14-22-25-26-29)28-9-7-27(8-10-28)6-5-15-1-4-18-19(11-15)24-31-23-18/h1-6,11,13-14H,7-10,12H2/b6-5+.
What are the key properties of 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone has a molecular weight of 417.43 g/mol, XLogP of 0.95, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 163473905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).