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

C20H21N9O2 — CID 57331242

IUPAC1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C20H21N9O2/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/h1-4,11,13-14H,5-10,12H2
InChIKeyBLFHTFHHOXLGKA-UHFFFAOYSA-N
MW419.45 g/mol
LogP0.52
Rot. Bonds6

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

1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (PubChem CID 57331242) has the molecular formula C20H21N9O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
PubChem CID57331242
Molecular FormulaC20H21N9O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
SMILESO=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(CCc2ccc3nonc3c2)CC1
InChIInChI=1S/C20H21N9O2/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/h1-4,11,13-14H,5-10,12H2
InChIKeyBLFHTFHHOXLGKA-UHFFFAOYSA-N
XLogP0.52
TPSA118.96 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

6-[2-[4-[2-[5-(tetrazol-1-yl)-2-pyridinyl]acetyl]piperazin-1-yl]ethyl]isochromen-1-one
CID 57331622
1-[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 163473905
1-[8-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 57331370
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-[3-(tetrazol-1-yl)-6,7-dihydro-5H-cyclopenta[c]pyridin-7-yl]methanone
CID 69087479
4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazine-1-carboxylic acid
CID 67517173
4-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]benzonitrile
CID 67518221
1-(4-propylpiperazin-1-yl)-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 39734467
1-[(3R,9aS)-3-(2,1,3-benzoxadiazol-5-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 90247563
3-methyl-6-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3,4-dihydroisochromen-1-one
CID 67515900
4-ethyl-5-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087505
[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-(1H-indol-5-yl)methanone
CID 15166395
1-[(3R,9aS)-3-(5-isocyano-4-methylthiophen-3-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone
CID 122197778

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone (CID 57331242) is 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is O=C(Cc1ccc(-n2cnnn2)cn1)N1CCN(CCc2ccc3nonc3c2)CC1.
What is the InChIKey of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
The InChIKey is BLFHTFHHOXLGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2/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/h1-4,11,13-14H,5-10,12H2.
What are the key properties of 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone?
1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone has a molecular weight of 419.45 g/mol, XLogP of 0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-2-[5-(tetrazol-1-yl)-2-pyridinyl]ethanone is sourced from PubChem (CID 57331242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).