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

C23H26Cl3N3OS — CID 71454487

IUPACN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H25Cl2N3OS.ClH/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21;/h1-2,5-9,16H,3-4,10-15H2,(H,26,29);1H
InChIKeyHQCBREVTQLCAFL-UHFFFAOYSA-N
MW498.91 g/mol
LogP5.96
Rot. Bonds7

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

N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride (PubChem CID 71454487) has the molecular formula C23H26Cl3N3OS and a molecular weight of 498.91 g/mol. Its IUPAC name is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride
PubChem CID71454487
Molecular FormulaC23H26Cl3N3OS
Molecular Weight498.91 g/mol
Exact Mass497.09
IUPAC NameN-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride
SMILESCl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1
InChIInChI=1S/C23H25Cl2N3OS.ClH/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21;/h1-2,5-9,16H,3-4,10-15H2,(H,26,29);1H
InChIKeyHQCBREVTQLCAFL-UHFFFAOYSA-N
XLogP5.96
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.91
LogP ≤ 55.96
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]-1-benzothiophene-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride (CID 71454487) is N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride is Cl.O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cc2ccccc2s1.
What is the InChIKey of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride?
The InChIKey is HQCBREVTQLCAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS.ClH/c24-18-7-5-8-19(22(18)25)28-14-12-27(13-15-28)11-4-3-10-26-23(29)21-16-17-6-1-2-9-20(17)30-21;/h1-2,5-9,16H,3-4,10-15H2,(H,26,29);1H.
What are the key properties of N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride?
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide;hydrochloride has a molecular weight of 498.91 g/mol, XLogP of 5.96, 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-2-carboxamide;hydrochloride is sourced from PubChem (CID 71454487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).