N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

C25H27Cl2N3OS — CID 155561861

IUPACN-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H27Cl2N3OS/c26-22-15-23(27)17-24(16-22)30-12-10-29(11-13-30)9-2-1-8-28-25(31)20-5-3-19(4-6-20)21-7-14-32-18-21/h3-7,14-18H,1-2,8-13H2,(H,28,31)
InChIKeyDQOGQIXFWPGESA-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.05
Rot. Bonds8

About N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155561861) has the molecular formula C25H27Cl2N3OS and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155561861
Molecular FormulaC25H27Cl2N3OS
Molecular Weight488.48 g/mol
Exact Mass487.13
IUPAC NameN-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H27Cl2N3OS/c26-22-15-23(27)17-24(16-22)30-12-10-29(11-13-30)9-2-1-8-28-25(31)20-5-3-19(4-6-20)21-7-14-32-18-21/h3-7,14-18H,1-2,8-13H2,(H,28,31)
InChIKeyDQOGQIXFWPGESA-UHFFFAOYSA-N
XLogP6.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.48
LogP ≤ 56.05
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-butyl-4-thiophen-3-ylbenzamide
CID 155529683
3,5-dichloro-N-[4-[4-[4-(4-propan-2-ylphenyl)piperazin-1-yl]butylcarbamoyl]phenyl]benzamide
CID 44532244
4-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266927
3,4-dichloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]benzamide
CID 42273536
N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-3,4-difluorobenzamide
CID 42273607
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-4-phenylbenzamide
CID 41277718
4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
CID 10225174
3,4-dichloro-N-[3-[4-[3-[(3,4-dichlorobenzoyl)amino]propyl]piperazin-1-yl]propyl]benzamide
CID 3672547
N-[3-[3-[4-(3-methylphenyl)piperazin-1-yl]propylamino]-3-oxopropyl]thiophene-3-carboxamide
CID 38440723
4-phenyl-N-(4-piperazin-1-ylbutyl)benzamide
CID 144947702
3,5-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]benzamide
CID 55860989
2-amino-N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-2-methylpropanamide
CID 119902978

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155561861) is N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2cc(Cl)cc(Cl)c2)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is DQOGQIXFWPGESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3OS/c26-22-15-23(27)17-24(16-22)30-12-10-29(11-13-30)9-2-1-8-28-25(31)20-5-3-19(4-6-20)21-7-14-32-18-21/h3-7,14-18H,1-2,8-13H2,(H,28,31).
What are the key properties of N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide has a molecular weight of 488.48 g/mol, XLogP of 6.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,5-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155561861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).