N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

C23H25Cl2N3O3S — CID 4841191

IUPACN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N3O3S/c1-32-14-9-20(26-21(29)18-8-7-17(24)15-19(18)25)23(31)28-12-10-27(11-13-28)22(30)16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3,(H,26,29)
InChIKeyLWPNNIAXDZIXRB-UHFFFAOYSA-N
MW494.44 g/mol
LogP3.83
Rot. Bonds7

About N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide

N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (PubChem CID 4841191) has the molecular formula C23H25Cl2N3O3S and a molecular weight of 494.44 g/mol. Its IUPAC name is N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
PubChem CID4841191
Molecular FormulaC23H25Cl2N3O3S
Molecular Weight494.44 g/mol
Exact Mass493.10
IUPAC NameN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide
SMILESCSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H25Cl2N3O3S/c1-32-14-9-20(26-21(29)18-8-7-17(24)15-19(18)25)23(31)28-12-10-27(11-13-28)22(30)16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3,(H,26,29)
InChIKeyLWPNNIAXDZIXRB-UHFFFAOYSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide (CID 4841191) is N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is CSCCC(NC(=O)c1ccc(Cl)cc1Cl)C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
The InChIKey is LWPNNIAXDZIXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3O3S/c1-32-14-9-20(26-21(29)18-8-7-17(24)15-19(18)25)23(31)28-12-10-27(11-13-28)22(30)16-5-3-2-4-6-16/h2-8,15,20H,9-14H2,1H3,(H,26,29).
What are the key properties of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide?
N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 494.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 4841191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).