N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide

C23H28FN5O3 — CID 44589178

IUPACN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1
InChIInChI=1S/C23H28FN5O3/c24-9-16-31-22-6-2-1-5-21(22)29-14-12-28(13-15-29)11-4-3-10-25-23(30)18-7-8-19-20(17-18)27-32-26-19/h1-2,5-8,17H,3-4,9-16H2,(H,25,30)
InChIKeyVZGCIZBAKNLDRR-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.90
Rot. Bonds10

About N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589178) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589178
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1
InChIInChI=1S/C23H28FN5O3/c24-9-16-31-22-6-2-1-5-21(22)29-14-12-28(13-15-29)11-4-3-10-25-23(30)18-7-8-19-20(17-18)27-32-26-19/h1-2,5-8,17H,3-4,9-16H2,(H,25,30)
InChIKeyVZGCIZBAKNLDRR-UHFFFAOYSA-N
XLogP2.90
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589178) is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc2nonc2c1.
What is the InChIKey of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is VZGCIZBAKNLDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c24-9-16-31-22-6-2-1-5-21(22)29-14-12-28(13-15-29)11-4-3-10-25-23(30)18-7-8-19-20(17-18)27-32-26-19/h1-2,5-8,17H,3-4,9-16H2,(H,25,30).
What are the key properties of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 441.51 g/mol, XLogP of 2.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).