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

C23H28FN5O3 — CID 44589180

IUPACN-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1
InChIInChI=1S/C23H28FN5O3/c24-8-15-31-20-5-3-4-19(17-20)29-13-11-28(12-14-29)10-2-1-9-25-23(30)18-6-7-21-22(16-18)27-32-26-21/h3-7,16-17H,1-2,8-15H2,(H,25,30)
InChIKeyBCWFLMWROQYMGK-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.90
Rot. Bonds10

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

N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (PubChem CID 44589180) has the molecular formula C23H28FN5O3 and a molecular weight of 441.51 g/mol. Its IUPAC name is N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
PubChem CID44589180
Molecular FormulaC23H28FN5O3
Molecular Weight441.51 g/mol
Exact Mass441.22
IUPAC NameN-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1
InChIInChI=1S/C23H28FN5O3/c24-8-15-31-20-5-3-4-19(17-20)29-13-11-28(12-14-29)10-2-1-9-25-23(30)18-6-7-21-22(16-18)27-32-26-21/h3-7,16-17H,1-2,8-15H2,(H,25,30)
InChIKeyBCWFLMWROQYMGK-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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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-Fluoro-5-methoxyphenyl)piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide
CID 44589378
N-(3-methoxyphenyl)-2,1,3-benzothiadiazole-5-carboxamide
CID 3163527
N-[3-[3-[4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl]propoxy]phenyl]acetamide
CID 21959998
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,1,3-benzoxadiazole-5-carboxamide
CID 2811620
2,1,3-Benzoselenadiazol-5-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 145992308
[4-(2-Methoxyphenyl)piperazin-1-yl]-(1-oxido-2,1,3-benzoxadiazol-1-ium-5-yl)methanone
CID 172434311

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The IUPAC name of N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide (CID 44589180) is N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The canonical SMILES for N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1.
What is the InChIKey of N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
The InChIKey is BCWFLMWROQYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3/c24-8-15-31-20-5-3-4-19(17-20)29-13-11-28(12-14-29)10-2-1-9-25-23(30)18-6-7-21-22(16-18)27-32-26-21/h3-7,16-17H,1-2,8-15H2,(H,25,30).
What are the key properties of N-[4-[4-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide?
N-[4-[4-[3-(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-[3-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-2,1,3-benzoxadiazole-5-carboxamide is sourced from PubChem (CID 44589180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).