N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide

C26H25ClFN3O3S — CID 126267512

IUPACN-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H25ClFN3O3S/c1-33-24-16-18(6-11-23(24)34-17-25(32)29-22-5-3-2-4-21(22)27)26(35)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h2-11,16H,12-15,17H2,1H3,(H,29,32)
InChIKeyAJKRIHKGAFUASQ-UHFFFAOYSA-N
MW514.02 g/mol
LogP5.00
Rot. Bonds7

About N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide

N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide (PubChem CID 126267512) has the molecular formula C26H25ClFN3O3S and a molecular weight of 514.02 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
PubChem CID126267512
Molecular FormulaC26H25ClFN3O3S
Molecular Weight514.02 g/mol
Exact Mass513.13
IUPAC NameN-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C26H25ClFN3O3S/c1-33-24-16-18(6-11-23(24)34-17-25(32)29-22-5-3-2-4-21(22)27)26(35)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h2-11,16H,12-15,17H2,1H3,(H,29,32)
InChIKeyAJKRIHKGAFUASQ-UHFFFAOYSA-N
XLogP5.00
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.02
LogP ≤ 55.00
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

N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
N-(2,3-dimethylphenyl)-2-[2-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126279779
2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126267193
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
N-(2-chlorophenyl)-2-[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetamide
CID 27112870
2-[2-chloro-6-ethoxy-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-phenylacetamide
CID 126266244
N-(3-chloro-4-fluorophenyl)-2-[2-methoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126246243
2-[2-methoxy-4-[4-(3-methylphenyl)piperazine-1-carbonyl]phenoxy]-N-(2-methoxyphenyl)acetamide
CID 46649792
2-[4-[(2-chloroanilino)methyl]-2-methoxyphenoxy]-N-(4-fluorophenyl)acetamide
CID 126381244
N-(2-fluoro-5-piperidin-1-ylphenyl)-2-(2-methoxyphenoxy)acetamide
CID 110362257
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide (CID 126267512) is N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=S)N2CCN(c3ccc(F)cc3)CC2)ccc1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide?
The InChIKey is AJKRIHKGAFUASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFN3O3S/c1-33-24-16-18(6-11-23(24)34-17-25(32)29-22-5-3-2-4-21(22)27)26(35)31-14-12-30(13-15-31)20-9-7-19(28)8-10-20/h2-11,16H,12-15,17H2,1H3,(H,29,32).
What are the key properties of N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide?
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide has a molecular weight of 514.02 g/mol, XLogP of 5.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126267512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).