3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

C24H25Cl2N3O2S — CID 17358351

IUPAC3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C24H25Cl2N3O2S/c1-15(2)13-21(30)29-11-9-28(10-12-29)19-8-7-16(14-18(19)25)27-24(31)23-22(26)17-5-3-4-6-20(17)32-23/h3-8,14-15H,9-13H2,1-2H3,(H,27,31)
InChIKeyCWCADBFETQTOTJ-UHFFFAOYSA-N
MW490.46 g/mol
LogP6.16
Rot. Bonds5

About 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (PubChem CID 17358351) has the molecular formula C24H25Cl2N3O2S and a molecular weight of 490.46 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
PubChem CID17358351
Molecular FormulaC24H25Cl2N3O2S
Molecular Weight490.46 g/mol
Exact Mass489.10
IUPAC Name3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
SMILESCC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1
InChIInChI=1S/C24H25Cl2N3O2S/c1-15(2)13-21(30)29-11-9-28(10-12-29)19-8-7-16(14-18(19)25)27-24(31)23-22(26)17-5-3-4-6-20(17)32-23/h3-8,14-15H,9-13H2,1-2H3,(H,27,31)
InChIKeyCWCADBFETQTOTJ-UHFFFAOYSA-N
XLogP6.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.46
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]naphthalene-1-carboxamide
CID 17358577
3-chloro-N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide
CID 3566106
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4209353
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-phenylbenzamide
CID 17050152
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-iodobenzamide
CID 17050224
2,2,2-trichloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]acetamide
CID 17358214
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzofuran-2-carboxamide
CID 17050437
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-4-ethylbenzamide
CID 17358695
4-bromo-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17358416
N-[2-(4-acetylpiperazin-1-yl)phenyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 1258046
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-3-ethoxybenzamide
CID 17358573
N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 17358475

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide (CID 17358351) is 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is CC(C)CC(=O)N1CCN(c2ccc(NC(=O)c3sc4ccccc4c3Cl)cc2Cl)CC1.
What is the InChIKey of 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CWCADBFETQTOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O2S/c1-15(2)13-21(30)29-11-9-28(10-12-29)19-8-7-16(14-18(19)25)27-24(31)23-22(26)17-5-3-4-6-20(17)32-23/h3-8,14-15H,9-13H2,1-2H3,(H,27,31).
What are the key properties of 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 490.46 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-4-[4-(3-methylbutanoyl)piperazin-1-yl]phenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17358351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).