2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide

C27H27ClFN3O3S — CID 126266244

IUPAC2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H27ClFN3O3S/c1-2-34-24-17-19(16-23(28)26(24)35-18-25(33)30-21-6-4-3-5-7-21)27(36)32-14-12-31(13-15-32)22-10-8-20(29)9-11-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,33)
InChIKeyKITIIOUENNZXNY-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.39
Rot. Bonds8

About 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide

2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide (PubChem CID 126266244) has the molecular formula C27H27ClFN3O3S and a molecular weight of 528.05 g/mol. Its IUPAC name is 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide.

Molecular Properties

Compound Name2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
PubChem CID126266244
Molecular FormulaC27H27ClFN3O3S
Molecular Weight528.05 g/mol
Exact Mass527.14
IUPAC Name2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1
InChIInChI=1S/C27H27ClFN3O3S/c1-2-34-24-17-19(16-23(28)26(24)35-18-25(33)30-21-6-4-3-5-7-21)27(36)32-14-12-31(13-15-32)22-10-8-20(29)9-11-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,33)
InChIKeyKITIIOUENNZXNY-UHFFFAOYSA-N
XLogP5.39
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-chloro-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126278506
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126279779
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
2-[2-chloro-6-ethoxy-4-[(Z)-hydroxyiminomethyl]phenoxy]-N-phenylacetamide
CID 126047053
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126269034
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
N-[4-(4-acetylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 110673105
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126259259

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide?
The IUPAC name of 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide (CID 126266244) is 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide.
What is the SMILES notation for 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide?
The canonical SMILES for 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide is CCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)cc(Cl)c1OCC(=O)Nc1ccccc1.
What is the InChIKey of 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide?
The InChIKey is KITIIOUENNZXNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O3S/c1-2-34-24-17-19(16-23(28)26(24)35-18-25(33)30-21-6-4-3-5-7-21)27(36)32-14-12-31(13-15-32)22-10-8-20(29)9-11-22/h3-11,16-17H,2,12-15,18H2,1H3,(H,30,33).
What are the key properties of 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide?
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide has a molecular weight of 528.05 g/mol, XLogP of 5.39, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide is sourced from PubChem (CID 126266244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).