N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide

C22H27N3O2S — CID 2955551

IUPACN-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H27N3O2S/c1-2-24-12-14-25(15-13-24)22(28)19-8-10-20(11-9-19)27-17-21(26)23-16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)
InChIKeyIFUYIHTXPMRRFI-UHFFFAOYSA-N
MW397.54 g/mol
LogP2.69
Rot. Bonds7

About N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide

N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide (PubChem CID 2955551) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
PubChem CID2955551
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
SMILESCCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H27N3O2S/c1-2-24-12-14-25(15-13-24)22(28)19-8-10-20(11-9-19)27-17-21(26)23-16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)
InChIKeyIFUYIHTXPMRRFI-UHFFFAOYSA-N
XLogP2.69
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The IUPAC name of N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide (CID 2955551) is N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide is CCN1CCN(C(=S)c2ccc(OCC(=O)NCc3ccccc3)cc2)CC1.
What is the InChIKey of N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
The InChIKey is IFUYIHTXPMRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-2-24-12-14-25(15-13-24)22(28)19-8-10-20(11-9-19)27-17-21(26)23-16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26).
What are the key properties of N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide?
N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide has a molecular weight of 397.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide is sourced from PubChem (CID 2955551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).