2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

C26H33N3O3S — CID 24980914

IUPAC2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-32-24-13-7-6-12-22(24)25(30)27-23(14-20-33-2)26(31)29-18-16-28(17-19-29)15-8-11-21-9-4-3-5-10-21/h3-13,23H,14-20H2,1-2H3,(H,27,30)/b11-8+
InChIKeyBVOLMZUDLKCIDZ-DHZHZOJOSA-N
MW467.64 g/mol
LogP3.40
Rot. Bonds10

About 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide

2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (PubChem CID 24980914) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
PubChem CID24980914
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H33N3O3S/c1-32-24-13-7-6-12-22(24)25(30)27-23(14-20-33-2)26(31)29-18-16-28(17-19-29)15-8-11-21-9-4-3-5-10-21/h3-13,23H,14-20H2,1-2H3,(H,27,30)/b11-8+
InChIKeyBVOLMZUDLKCIDZ-DHZHZOJOSA-N
XLogP3.40
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 1928169
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N,N-Diethyl-4-[(2-methoxy-phenyl)-piperidin-4-ylidene-methyl]-benzamide
CID 10809678
2-ethoxy-N-{2-[(2-ethoxybenzoyl)amino]ethyl}benzamide
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1-[4-(2-Methoxy-benzoyl)-piperazin-1-yl]-2-phenyl-ethanone
CID 787279
N-[1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4797003
4-methoxy-N-[(2S)-3-methyl-1-oxo-1-(3-phenylsulfanylpropylamino)butan-2-yl]benzamide
CID 7999895
N-(1-benzylpiperidin-4-yl)-2-ethoxybenzamide
CID 8181355
N-[1-[(2-methoxyphenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 16288497
N-[1-(cyclopropylamino)-4-methylsulfanyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 16288833

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The IUPAC name of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide (CID 24980914) is 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide.
What is the SMILES notation for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The canonical SMILES for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
The InChIKey is BVOLMZUDLKCIDZ-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-32-24-13-7-6-12-22(24)25(30)27-23(14-20-33-2)26(31)29-18-16-28(17-19-29)15-8-11-21-9-4-3-5-10-21/h3-13,23H,14-20H2,1-2H3,(H,27,30)/b11-8+.
What are the key properties of 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide?
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide has a molecular weight of 467.64 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butan-2-yl]benzamide is sourced from PubChem (CID 24980914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).