2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide

C24H29BrN2O3S — CID 126261406

IUPAC2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C24H29BrN2O3S/c1-4-29-21-14-18(24(31)27-8-6-5-7-9-27)13-20(25)23(21)30-15-22(28)26-19-11-16(2)10-17(3)12-19/h10-14H,4-9,15H2,1-3H3,(H,26,28)
InChIKeyHLLCVSTUJPZDTG-UHFFFAOYSA-N
MW505.48 g/mol
LogP5.64
Rot. Bonds7

About 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide

2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126261406) has the molecular formula C24H29BrN2O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
PubChem CID126261406
Molecular FormulaC24H29BrN2O3S
Molecular Weight505.48 g/mol
Exact Mass504.11
IUPAC Name2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C24H29BrN2O3S/c1-4-29-21-14-18(24(31)27-8-6-5-7-9-27)13-20(25)23(21)30-15-22(28)26-19-11-16(2)10-17(3)12-19/h10-14H,4-9,15H2,1-3H3,(H,26,28)
InChIKeyHLLCVSTUJPZDTG-UHFFFAOYSA-N
XLogP5.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 55.64
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-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126271248
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
2-[2-ethoxy-6-iodo-4-(piperidine-1-carbothioyl)phenoxy]-N-(4-ethylphenyl)acetamide
CID 126274308
N-(4-chlorophenyl)-2-[2-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 1285420
2-[4-[[3-[2-(azepan-1-yl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-bromo-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 4580381
2-(2-bromo-6-ethoxy-4-formylphenoxy)-N-(2,4,6-trimethylphenyl)acetamide
CID 17201813
2-(2-bromo-4-cyano-6-ethoxyphenoxy)-N-(4-methylphenyl)acetamide
CID 7706813
2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
N-(4-bromo-3-methylphenyl)-2-[2-ethoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]acetamide
CID 1291979
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide (CID 126261406) is 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide is CCOc1cc(C(=S)N2CCCCC2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is HLLCVSTUJPZDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O3S/c1-4-29-21-14-18(24(31)27-8-6-5-7-9-27)13-20(25)23(21)30-15-22(28)26-19-11-16(2)10-17(3)12-19/h10-14H,4-9,15H2,1-3H3,(H,26,28).
What are the key properties of 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide?
2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 505.48 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126261406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).