3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile

C21H22N4O3 — CID 11567038

IUPAC3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCN(c3cccc4[nH]c(=O)oc34)CC2)c1
InChIInChI=1S/C21H22N4O3/c22-15-16-4-1-5-17(14-16)27-13-3-8-24-9-11-25(12-10-24)19-7-2-6-18-20(19)28-21(26)23-18/h1-2,4-7,14H,3,8-13H2,(H,23,26)
InChIKeyGMDCAJIABCDMJS-UHFFFAOYSA-N
MW378.43 g/mol
LogP2.58
Rot. Bonds6

About 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile

3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile (PubChem CID 11567038) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile
PubChem CID11567038
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile
SMILESN#Cc1cccc(OCCCN2CCN(c3cccc4[nH]c(=O)oc34)CC2)c1
InChIInChI=1S/C21H22N4O3/c22-15-16-4-1-5-17(14-16)27-13-3-8-24-9-11-25(12-10-24)19-7-2-6-18-20(19)28-21(26)23-18/h1-2,4-7,14H,3,8-13H2,(H,23,26)
InChIKeyGMDCAJIABCDMJS-UHFFFAOYSA-N
XLogP2.58
TPSA85.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(1H-indol-4-yl)piperazin-1-yl]butoxy]benzonitrile
CID 10109963
7-[4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-7-yl)oxy]butyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 46888927
3-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 43592083
3-[3-(azocan-1-yl)propoxy]benzonitrile
CID 43288881
3-[4-[2-[(2-oxo-3H-1,3-benzoxazol-7-yl)oxy]ethylamino]butoxy]benzonitrile
CID 11689170
3-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethoxy]benzonitrile
CID 43592078
3-[2-(4-propylpiperazin-1-yl)ethoxy]benzonitrile
CID 43288798
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
3-[3-(2-oxo-1,3-oxazolidin-3-yl)propoxy]benzonitrile
CID 43289222
3-[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propoxy]benzonitrile
CID 66391522
3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
CID 60980737
3-[3-(3,4-dihydroxypyrrolidin-1-yl)propoxy]benzonitrile
CID 106669453

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile?
The IUPAC name of 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile (CID 11567038) is 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile?
The canonical SMILES for 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile is N#Cc1cccc(OCCCN2CCN(c3cccc4[nH]c(=O)oc34)CC2)c1.
What is the InChIKey of 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile?
The InChIKey is GMDCAJIABCDMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c22-15-16-4-1-5-17(14-16)27-13-3-8-24-9-11-25(12-10-24)19-7-2-6-18-20(19)28-21(26)23-18/h1-2,4-7,14H,3,8-13H2,(H,23,26).
What are the key properties of 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile?
3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile has a molecular weight of 378.43 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazin-1-yl]propoxy]benzonitrile is sourced from PubChem (CID 11567038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).