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

C29H32FN3O3S — CID 126269034

IUPAC2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C29H32FN3O3S/c1-3-21-9-12-23(13-10-21)31-28(34)20-36-26-14-11-22(19-27(26)35-4-2)29(37)33-17-15-32(16-18-33)25-8-6-5-7-24(25)30/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,31,34)
InChIKeyGALHEZPHUMHPCS-UHFFFAOYSA-N
MW521.66 g/mol
LogP5.30
Rot. Bonds9

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

2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide (PubChem CID 126269034) has the molecular formula C29H32FN3O3S and a molecular weight of 521.66 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
PubChem CID126269034
Molecular FormulaC29H32FN3O3S
Molecular Weight521.66 g/mol
Exact Mass521.21
IUPAC Name2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccc(CC)cc1
InChIInChI=1S/C29H32FN3O3S/c1-3-21-9-12-23(13-10-21)31-28(34)20-36-26-14-11-22(19-27(26)35-4-2)29(37)33-17-15-32(16-18-33)25-8-6-5-7-24(25)30/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,31,34)
InChIKeyGALHEZPHUMHPCS-UHFFFAOYSA-N
XLogP5.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.66
LogP ≤ 55.30
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-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(2-ethylphenyl)acetamide
CID 126264894
N-(2-chlorophenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126273019
N-(2,4-dimethylphenyl)-2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]acetamide
CID 126274373
2-[2-chloro-4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide
CID 126267193
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-ethoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126274009
N-(4-bromophenyl)-2-[2-ethoxy-4-(4-ethylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 126264063
2-[2-chloro-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126251330
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 3976698
(3,4-dimethoxyphenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanethione
CID 3706873

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The IUPAC name of 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide (CID 126269034) is 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide.
What is the SMILES notation for 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The canonical SMILES for 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide is CCOc1cc(C(=S)N2CCN(c3ccccc3F)CC2)ccc1OCC(=O)Nc1ccc(CC)cc1.
What is the InChIKey of 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
The InChIKey is GALHEZPHUMHPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O3S/c1-3-21-9-12-23(13-10-21)31-28(34)20-36-26-14-11-22(19-27(26)35-4-2)29(37)33-17-15-32(16-18-33)25-8-6-5-7-24(25)30/h5-14,19H,3-4,15-18,20H2,1-2H3,(H,31,34).
What are the key properties of 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide?
2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide has a molecular weight of 521.66 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-[4-(2-fluorophenyl)piperazine-1-carbothioyl]phenoxy]-N-(4-ethylphenyl)acetamide is sourced from PubChem (CID 126269034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).