2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide

C22H23BrCl2N2O3S — CID 126261670

IUPAC2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H23BrCl2N2O3S/c1-13-6-8-27(9-7-13)22(31)14-10-15(23)21(18(11-14)29-2)30-12-19(28)26-17-5-3-4-16(24)20(17)25/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28)
InChIKeyLDXWGDJNHRFHTD-UHFFFAOYSA-N
MW546.31 g/mol
LogP6.19
Rot. Bonds6

About 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide

2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide (PubChem CID 126261670) has the molecular formula C22H23BrCl2N2O3S and a molecular weight of 546.31 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
PubChem CID126261670
Molecular FormulaC22H23BrCl2N2O3S
Molecular Weight546.31 g/mol
Exact Mass544.00
IUPAC Name2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C22H23BrCl2N2O3S/c1-13-6-8-27(9-7-13)22(31)14-10-15(23)21(18(11-14)29-2)30-12-19(28)26-17-5-3-4-16(24)20(17)25/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28)
InChIKeyLDXWGDJNHRFHTD-UHFFFAOYSA-N
XLogP6.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.31
LogP ≤ 56.19
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-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
CID 126269613
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126269116
2-[2-bromo-6-methoxy-4-(4-methylpiperazine-1-carbothioyl)phenoxy]-N-(5-chloro-2-methylphenyl)acetamide
CID 126277280
N'-[(Z)-[3-bromo-4-[2-(2,3-dichloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
CID 126160602
N-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
2-[2-chloro-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-(2-fluorophenyl)acetamide
CID 2211577
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126236353
N-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
2-[2-bromo-6-methoxy-4-(morpholine-4-carbothioyl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126268540
2-(2,6-dibromophenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 60594267
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 55323559

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide (CID 126261670) is 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide is COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide?
The InChIKey is LDXWGDJNHRFHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrCl2N2O3S/c1-13-6-8-27(9-7-13)22(31)14-10-15(23)21(18(11-14)29-2)30-12-19(28)26-17-5-3-4-16(24)20(17)25/h3-5,10-11,13H,6-9,12H2,1-2H3,(H,26,28).
What are the key properties of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide?
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide has a molecular weight of 546.31 g/mol, XLogP of 6.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2,3-dichlorophenyl)acetamide is sourced from PubChem (CID 126261670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).