5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

C20H17N7O3 — CID 55618232

IUPAC5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2nnc3ccccc32)CC1
InChIInChI=1S/C20H17N7O3/c21-12-15-20(30-19(22-15)17-6-3-11-29-17)26-9-7-25(8-10-26)18(28)13-27-16-5-2-1-4-14(16)23-24-27/h1-6,11H,7-10,13H2
InChIKeyFWBPNLOKWJWPID-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.90
Rot. Bonds4

About 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile

5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (PubChem CID 55618232) has the molecular formula C20H17N7O3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
PubChem CID55618232
Molecular FormulaC20H17N7O3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2nnc3ccccc32)CC1
InChIInChI=1S/C20H17N7O3/c21-12-15-20(30-19(22-15)17-6-3-11-29-17)26-9-7-25(8-10-26)18(28)13-27-16-5-2-1-4-14(16)23-24-27/h1-6,11H,7-10,13H2
InChIKeyFWBPNLOKWJWPID-UHFFFAOYSA-N
XLogP1.90
TPSA117.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile (CID 55618232) is 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)Cn2nnc3ccccc32)CC1.
What is the InChIKey of 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
The InChIKey is FWBPNLOKWJWPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O3/c21-12-15-20(30-19(22-15)17-6-3-11-29-17)26-9-7-25(8-10-26)18(28)13-27-16-5-2-1-4-14(16)23-24-27/h1-6,11H,7-10,13H2.
What are the key properties of 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile?
5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-2-(furan-2-yl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 55618232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).