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

C27H27ClFN3O2S — CID 126267193

IUPAC2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)cc2Cl)cc1
InChIInChI=1S/C27H27ClFN3O2S/c1-2-19-3-8-22(9-4-19)30-26(33)18-34-25-12-5-20(17-24(25)28)27(35)32-15-13-31(14-16-32)23-10-6-21(29)7-11-23/h3-12,17H,2,13-16,18H2,1H3,(H,30,33)
InChIKeyACYRSMQHFFPXFZ-UHFFFAOYSA-N
MW512.05 g/mol
LogP5.56
Rot. Bonds7

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

2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126267193) has the molecular formula C27H27ClFN3O2S and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
PubChem CID126267193
Molecular FormulaC27H27ClFN3O2S
Molecular Weight512.05 g/mol
Exact Mass511.15
IUPAC Name2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)cc2Cl)cc1
InChIInChI=1S/C27H27ClFN3O2S/c1-2-19-3-8-22(9-4-19)30-26(33)18-34-25-12-5-20(17-24(25)28)27(35)32-15-13-31(14-16-32)23-10-6-21(29)7-11-23/h3-12,17H,2,13-16,18H2,1H3,(H,30,33)
InChIKeyACYRSMQHFFPXFZ-UHFFFAOYSA-N
XLogP5.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 55.56
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-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
CID 126266244
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
2-[2-chloro-4-[(4-ethylanilino)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 3999969
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
2-(2-bromo-4-ethylphenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 99119931
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126279779
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 17050565
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 110673105
2-(2-chloro-4-fluorophenoxy)-N-(4-methylphenyl)acetamide
CID 9402450
N'-[(Z)-[3-chloro-4-[2-(4-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126266403

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide (CID 126267193) is 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide is CCc1ccc(NC(=O)COc2ccc(C(=S)N3CCN(c4ccc(F)cc4)CC3)cc2Cl)cc1.
What is the InChIKey of 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The InChIKey is ACYRSMQHFFPXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O2S/c1-2-19-3-8-22(9-4-19)30-26(33)18-34-25-12-5-20(17-24(25)28)27(35)32-15-13-31(14-16-32)23-10-6-21(29)7-11-23/h3-12,17H,2,13-16,18H2,1H3,(H,30,33).
What are the key properties of 2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 512.05 g/mol, XLogP of 5.56, 7 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-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126267193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).