N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide

C23H25Cl2N3OS — CID 54585306

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1csc2ccccc12
InChIInChI=1S/C23H25Cl2N3OS/c24-19-7-5-8-20(22(19)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)18-16-30-21-9-2-1-6-17(18)21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
InChIKeyDCFGDYDTTWPOBM-UHFFFAOYSA-N
MW462.45 g/mol
LogP5.54
Rot. Bonds7

About N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide (PubChem CID 54585306) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide
PubChem CID54585306
Molecular FormulaC23H25Cl2N3OS
Molecular Weight462.45 g/mol
Exact Mass461.11
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1csc2ccccc12
InChIInChI=1S/C23H25Cl2N3OS/c24-19-7-5-8-20(22(19)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)18-16-30-21-9-2-1-6-17(18)21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29)
InChIKeyDCFGDYDTTWPOBM-UHFFFAOYSA-N
XLogP5.54
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.45
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 10276451
1-(1-Benzothien-3-ylcarbonyl)-4-(3,4-dichlorophenyl)piperazine
CID 1223722
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzotellurophene-2-carboxamide
CID 10053476
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 71454487
N-[4-[4-(2-chlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155521711
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155547873
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155561861
3-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-1-benzothiophene-2-carboxamide
CID 1086050
(3-Chloro-1-benzothiophen-2-yl)[4-(4-fluorophenyl)piperazino]methanone
CID 1326252
SARS-CoV-2 PLpro Inhibitor, 56
CID 156907302
3-chloro-N-[4-(piperidin-1-ylmethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 1243558
1-[(3-Chloro-6-fluoro-1-benzothien-2-yl)carbonyl]-4-phenylpiperazine
CID 2139584

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide (CID 54585306) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1csc2ccccc12.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide?
The InChIKey is DCFGDYDTTWPOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS/c24-19-7-5-8-20(22(19)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)18-16-30-21-9-2-1-6-17(18)21/h1-2,5-9,16H,3-4,10-15H2,(H,26,29).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide has a molecular weight of 462.45 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 54585306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).