2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide

C22H26ClN3O2S — CID 126251330

IUPAC2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2Cl)cc1
InChIInChI=1S/C22H26ClN3O2S/c1-3-16-4-7-18(8-5-16)24-21(27)15-28-20-9-6-17(14-19(20)23)22(29)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyOCJQMAJAJYQFLG-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.84
Rot. Bonds6

About 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide

2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126251330) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
PubChem CID126251330
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2Cl)cc1
InChIInChI=1S/C22H26ClN3O2S/c1-3-16-4-7-18(8-5-16)24-21(27)15-28-20-9-6-17(14-19(20)23)22(29)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27)
InChIKeyOCJQMAJAJYQFLG-UHFFFAOYSA-N
XLogP3.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126267193
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
2-(2,4-dichlorophenoxy)-N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 170861562
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
2-(2-bromo-4-ethylphenoxy)-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 26157958
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[2-chloro-4-[(4-ethoxyphenyl)sulfamoyl]phenoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]acetamide
CID 99968127
2-(4-bromo-2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 4922905
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
2-[2-chloro-4-[(4-ethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3999969

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide (CID 126251330) is 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(C)CC3)cc2Cl)cc1.
What is the InChIKey of 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
The InChIKey is OCJQMAJAJYQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-3-16-4-7-18(8-5-16)24-21(27)15-28-20-9-6-17(14-19(20)23)22(29)26-12-10-25(2)11-13-26/h4-9,14H,3,10-13,15H2,1-2H3,(H,24,27).
What are the key properties of 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide?
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 431.99 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126251330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).