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

C27H32FN3O2S — CID 51353989

IUPACN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H32FN3O2S/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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32)
InChIKeyTVWNOPFEOFGKFJ-UHFFFAOYSA-N
MW481.64 g/mol
LogP5.10
Rot. Bonds11

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

N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 51353989) has the molecular formula C27H32FN3O2S and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID51353989
Molecular FormulaC27H32FN3O2S
Molecular Weight481.64 g/mol
Exact Mass481.22
IUPAC NameN-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C27H32FN3O2S/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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32)
InChIKeyTVWNOPFEOFGKFJ-UHFFFAOYSA-N
XLogP5.10
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 51353989) is N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2ccccc2OCCF)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is TVWNOPFEOFGKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O2S/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/h1-2,5-11,20-21H,3-4,12-19H2,(H,29,32).
What are the key properties of N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-[2-(2-fluoroethoxy)phenyl]piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 481.64 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 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 is sourced from PubChem (CID 51353989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).