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

C23H27N3O3S — CID 4963699

IUPACN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-30-17-12-20(24-21(27)18-8-4-2-5-9-18)23(29)26-15-13-25(14-16-26)22(28)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,27)
InChIKeyKFRINIORTPRRTI-UHFFFAOYSA-N
MW425.55 g/mol
LogP2.52
Rot. Bonds7

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

N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (PubChem CID 4963699) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
PubChem CID4963699
Molecular FormulaC23H27N3O3S
Molecular Weight425.55 g/mol
Exact Mass425.18
IUPAC NameN-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide
SMILESCSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C23H27N3O3S/c1-30-17-12-20(24-21(27)18-8-4-2-5-9-18)23(29)26-15-13-25(14-16-26)22(28)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,27)
InChIKeyKFRINIORTPRRTI-UHFFFAOYSA-N
XLogP2.52
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.52
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]benzamide?
The IUPAC name of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide (CID 4963699) is N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide is CSCCC(NC(=O)c1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
The InChIKey is KFRINIORTPRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-30-17-12-20(24-21(27)18-8-4-2-5-9-18)23(29)26-15-13-25(14-16-26)22(28)19-10-6-3-7-11-19/h2-11,20H,12-17H2,1H3,(H,24,27).
What are the key properties of N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide?
N-[1-(4-benzoylpiperazin-1-yl)-4-methylsulfanyl-1-oxobutan-2-yl]benzamide has a molecular weight of 425.55 g/mol, XLogP of 2.52, 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]benzamide is sourced from PubChem (CID 4963699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).