N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide

C25H27Cl2N3OS — CID 155547873

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H27Cl2N3OS/c26-22-4-3-5-23(24(22)27)30-15-13-29(14-16-30)12-2-1-11-28-25(31)20-8-6-19(7-9-20)21-10-17-32-18-21/h3-10,17-18H,1-2,11-16H2,(H,28,31)
InChIKeyJKWVNBLZWDOXPU-UHFFFAOYSA-N
MW488.48 g/mol
LogP6.05
Rot. Bonds8

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

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (PubChem CID 155547873) has the molecular formula C25H27Cl2N3OS and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
PubChem CID155547873
Molecular FormulaC25H27Cl2N3OS
Molecular Weight488.48 g/mol
Exact Mass487.13
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
SMILESO=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C25H27Cl2N3OS/c26-22-4-3-5-23(24(22)27)30-15-13-29(14-16-30)12-2-1-11-28-25(31)20-8-6-19(7-9-20)21-10-17-32-18-21/h3-10,17-18H,1-2,11-16H2,(H,28,31)
InChIKeyJKWVNBLZWDOXPU-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide (CID 155547873) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
The InChIKey is JKWVNBLZWDOXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N3OS/c26-22-4-3-5-23(24(22)27)30-15-13-29(14-16-30)12-2-1-11-28-25(31)20-8-6-19(7-9-20)21-10-17-32-18-21/h3-10,17-18H,1-2,11-16H2,(H,28,31).
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide?
N-[4-[4-(2,3-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-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide is sourced from PubChem (CID 155547873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).