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

C29H34FN3O6S — CID 51355144

IUPACN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H32FN3O2S.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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32);(H,3,4)(H,5,6)
InChIKeyVPCCKXGCRYZPGQ-UHFFFAOYSA-N
MW571.67 g/mol
LogP4.25
Rot. Bonds11

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

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid (PubChem CID 51355144) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid.

Molecular Properties

Compound NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
PubChem CID51355144
Molecular FormulaC29H34FN3O6S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C27H32FN3O2S.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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32);(H,3,4)(H,5,6)
InChIKeyVPCCKXGCRYZPGQ-UHFFFAOYSA-N
XLogP4.25
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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]-4-thiophen-3-ylbenzamide;oxalic acid?
The IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid (CID 51355144) is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid.
What is the SMILES notation for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?
The canonical SMILES for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?
The InChIKey is VPCCKXGCRYZPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S.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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32);(H,3,4)(H,5,6).
What are the key properties of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid?
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide;oxalic acid has a molecular weight of 571.67 g/mol, XLogP of 4.25, 11 rotatable bonds, 3 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]-4-thiophen-3-ylbenzamide;oxalic acid is sourced from PubChem (CID 51355144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).