N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid

C29H32FN3O6S — CID 51355423

IUPACN-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid
SMILESO=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H30FN3O2S.C2H2O4/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24;3-1(4)2(5)6/h1-11,20-21H,12-19H2,(H,29,32);(H,3,4)(H,5,6)/b4-3+;
InChIKeyRYGVCNZOLPYZLZ-BJILWQEISA-N
MW569.66 g/mol
LogP4.03
Rot. Bonds10

About N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid

N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid (PubChem CID 51355423) has the molecular formula C29H32FN3O6S and a molecular weight of 569.66 g/mol. Its IUPAC name is N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid.

Molecular Properties

Compound NameN-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid
PubChem CID51355423
Molecular FormulaC29H32FN3O6S
Molecular Weight569.66 g/mol
Exact Mass569.20
IUPAC NameN-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid
SMILESO=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H30FN3O2S.C2H2O4/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24;3-1(4)2(5)6/h1-11,20-21H,12-19H2,(H,29,32);(H,3,4)(H,5,6)/b4-3+;
InChIKeyRYGVCNZOLPYZLZ-BJILWQEISA-N
XLogP4.03
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.66
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoroethyl)-N-[(E)-4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]benzamide
CID 51354279
2-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]isoindole-1,3-dione
CID 51357647
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-imidazol-1-ylbenzamide
CID 42609932
N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-3-carboxamide
CID 11725128
4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butan-1-amine
CID 51357649
5-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]but-2-enyl]-1H-indole-3-carboxamide
CID 176732182
4-thiophen-3-yl-N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]benzamide
CID 100700044
N-[(E)-4-[4-(2,3-dichlorophenyl)piperazin-1-yl]but-2-enyl]-3-fluorobenzamide
CID 11396088
4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 51354851
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N-prop-2-enylbenzamide
CID 109043513
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861
N-[2-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 139793638

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid?
The IUPAC name of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid (CID 51355423) is N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid.
What is the SMILES notation for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid?
The canonical SMILES for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid is O=C(NC/C=C/CN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid?
The InChIKey is RYGVCNZOLPYZLZ-BJILWQEISA-N. The full InChI is InChI=1S/C27H30FN3O2S.C2H2O4/c28-12-19-33-26-6-2-1-5-25(26)31-17-15-30(16-18-31)14-4-3-13-29-27(32)23-9-7-22(8-10-23)24-11-20-34-21-24;3-1(4)2(5)6/h1-11,20-21H,12-19H2,(H,29,32);(H,3,4)(H,5,6)/b4-3+;.
What are the key properties of N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid?
N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid has a molecular weight of 569.66 g/mol, XLogP of 4.03, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]but-2-enyl]-4-thiophen-3-ylbenzamide;oxalic acid is sourced from PubChem (CID 51355423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).