5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one

C22H23N5O4 — CID 89012874

IUPAC5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one
SMILESO=NC(CN1CCN(CCc2ccc3nonc3c2)CC1)c1ccc2c(c1)COC2=O
InChIInChI=1S/C22H23N5O4/c28-22-18-3-2-16(12-17(18)14-30-22)21(23-29)13-27-9-7-26(8-10-27)6-5-15-1-4-19-20(11-15)25-31-24-19/h1-4,11-12,21H,5-10,13-14H2
InChIKeyGTNWNNQGZCOFQB-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.56
Rot. Bonds7

About 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one

5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one (PubChem CID 89012874) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one
PubChem CID89012874
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one
SMILESO=NC(CN1CCN(CCc2ccc3nonc3c2)CC1)c1ccc2c(c1)COC2=O
InChIInChI=1S/C22H23N5O4/c28-22-18-3-2-16(12-17(18)14-30-22)21(23-29)13-27-9-7-26(8-10-27)6-5-15-1-4-19-20(11-15)25-31-24-19/h1-4,11-12,21H,5-10,13-14H2
InChIKeyGTNWNNQGZCOFQB-UHFFFAOYSA-N
XLogP2.56
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one?
The IUPAC name of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one (CID 89012874) is 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one is O=NC(CN1CCN(CCc2ccc3nonc3c2)CC1)c1ccc2c(c1)COC2=O.
What is the InChIKey of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one?
The InChIKey is GTNWNNQGZCOFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c28-22-18-3-2-16(12-17(18)14-30-22)21(23-29)13-27-9-7-26(8-10-27)6-5-15-1-4-19-20(11-15)25-31-24-19/h1-4,11-12,21H,5-10,13-14H2.
What are the key properties of 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one?
5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one has a molecular weight of 421.46 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(2,1,3-benzoxadiazol-5-yl)ethyl]piperazin-1-yl]-1-nitrosoethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 89012874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).