2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide

C22H25BrClN3O3S — CID 126277280

IUPAC2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCN(C)CC2)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C22H25BrClN3O3S/c1-14-4-5-16(24)12-18(14)25-20(28)13-30-21-17(23)10-15(11-19(21)29-3)22(31)27-8-6-26(2)7-9-27/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28)
InChIKeyJXTYHVXTDWBPHQ-UHFFFAOYSA-N
MW526.88 g/mol
LogP4.36
Rot. Bonds6

About 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide

2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 126277280) has the molecular formula C22H25BrClN3O3S and a molecular weight of 526.88 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID126277280
Molecular FormulaC22H25BrClN3O3S
Molecular Weight526.88 g/mol
Exact Mass525.05
IUPAC Name2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2CCN(C)CC2)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1C
InChIInChI=1S/C22H25BrClN3O3S/c1-14-4-5-16(24)12-18(14)25-20(28)13-30-21-17(23)10-15(11-19(21)29-3)22(31)27-8-6-26(2)7-9-27/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28)
InChIKeyJXTYHVXTDWBPHQ-UHFFFAOYSA-N
XLogP4.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.88
LogP ≤ 54.36
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-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
2-(2-bromo-4,6-dimethylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 5169100
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
CID 126261670
N-(5-chloro-2-methylphenyl)-2-[4-(morpholine-4-carbothioyl)phenoxy]acetamide
CID 126259552
2-(4-bromo-2,6-dimethylphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 19180419
N-(5-chloro-2-methylphenyl)-2-(2,3,4,5,6-pentachlorophenoxy)acetamide
CID 19178170
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 19202393
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-(4-bromo-2,5-dimethylphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 5183208
2-(2-bromo-4-formyl-6-methoxyphenoxy)-N-(2-methylphenyl)acetamide
CID 1008844
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(2,5-dimethylphenoxy)acetamide
CID 2670259
2-[4-[(5-chloro-2-methylanilino)methyl]-2-methoxyphenoxy]-N-(2,5-dimethylphenyl)acetamide
CID 126380861

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide (CID 126277280) is 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide is COc1cc(C(=S)N2CCN(C)CC2)cc(Br)c1OCC(=O)Nc1cc(Cl)ccc1C.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is JXTYHVXTDWBPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O3S/c1-14-4-5-16(24)12-18(14)25-20(28)13-30-21-17(23)10-15(11-19(21)29-3)22(31)27-8-6-26(2)7-9-27/h4-5,10-12H,6-9,13H2,1-3H3,(H,25,28).
What are the key properties of 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide?
2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 526.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 126277280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).