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

C22H26FN5O3 — CID 44589378

IUPACN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C22H26FN5O3/c1-30-19-14-17(23)13-18(15-19)28-10-8-27(9-11-28)7-3-2-6-24-22(29)16-4-5-20-21(12-16)26-31-25-20/h4-5,12-15H,2-3,6-11H2,1H3,(H,24,29)
InChIKeyKIZBUXGNTYZANG-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.70
Rot. Bonds8

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

N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589378) has the molecular formula C22H26FN5O3 and a molecular weight of 427.48 g/mol. Its IUPAC name is N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589378
Molecular FormulaC22H26FN5O3
Molecular Weight427.48 g/mol
Exact Mass427.20
IUPAC NameN-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESCOc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1
InChIInChI=1S/C22H26FN5O3/c1-30-19-14-17(23)13-18(15-19)28-10-8-27(9-11-28)7-3-2-6-24-22(29)16-4-5-20-21(12-16)26-31-25-20/h4-5,12-15H,2-3,6-11H2,1H3,(H,24,29)
InChIKeyKIZBUXGNTYZANG-UHFFFAOYSA-N
XLogP2.70
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.70
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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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[c][1,2,5]oxadiazole-5-carboxamide
CID 11618408
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]-2H-benzotriazole-5-carboxamide
CID 16746138
N-[4-[3-(2-Methoxyphenyl)piperazin-1-yl]propyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589129
N-[4-[4-(3-Methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589131
N-[4-[4-(4-Methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589176
N-[4-[4-(2-(2-Fluoroethoxy)phenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589178
N-[4-[4-(3-(2-Fluoroethoxy)phenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589180
N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 3163527
(4-Fluoropiperidin-1-yl)-[1-(4-methoxyphenyl)benzotriazol-5-yl]methanone
CID 163260913
N-(3,5-dimethoxyphenyl)-1-ethylbenzotriazole-5-carboxamide
CID 8892033
N-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 2811097
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 2811620

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589378) is N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is COc1cc(F)cc(N2CCN(CCCCNC(=O)c3ccc4nonc4c3)CC2)c1.
What is the InChIKey of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is KIZBUXGNTYZANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3/c1-30-19-14-17(23)13-18(15-19)28-10-8-27(9-11-28)7-3-2-6-24-22(29)16-4-5-20-21(12-16)26-31-25-20/h4-5,12-15H,2-3,6-11H2,1H3,(H,24,29).
What are the key properties of N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide has a molecular weight of 427.48 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).