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

C22H24BrClN2O3S — CID 126269613

IUPAC2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H24BrClN2O3S/c1-14-7-9-26(10-8-14)22(30)15-11-16(23)21(19(12-15)28-2)29-13-20(27)25-18-6-4-3-5-17(18)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,27)
InChIKeyJFMRAXIREJUKSD-UHFFFAOYSA-N
MW511.87 g/mol
LogP5.54
Rot. Bonds6

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

2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide (PubChem CID 126269613) has the molecular formula C22H24BrClN2O3S and a molecular weight of 511.87 g/mol. Its IUPAC name is 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
PubChem CID126269613
Molecular FormulaC22H24BrClN2O3S
Molecular Weight511.87 g/mol
Exact Mass510.04
IUPAC Name2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide
SMILESCOc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H24BrClN2O3S/c1-14-7-9-26(10-8-14)22(30)15-11-16(23)21(19(12-15)28-2)29-13-20(27)25-18-6-4-3-5-17(18)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,27)
InChIKeyJFMRAXIREJUKSD-UHFFFAOYSA-N
XLogP5.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.87
LogP ≤ 55.54
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-(2,3-dichlorophenyl)acetamide
CID 126261670
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
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-(4-chlorophenyl)-2-[2-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126239726
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512
2-(4-bromo-2-formyl-6-methoxyphenoxy)-N-(2-chlorophenyl)acetamide
CID 28913362
2-[4-(4-benzylpiperidine-1-carbothioyl)-2-ethoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126268953
2-[2-bromo-4-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-6-methoxyphenoxy]-N-(2-chlorophenyl)acetamide
CID 126265816
N-(2-chlorophenyl)-2-[2-chloro-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126252562
2-[2-bromo-6-methoxy-4-[(Z)-(4-oxo-3-propan-2-yl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126258453

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide?
The IUPAC name of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide (CID 126269613) is 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide is COc1cc(C(=S)N2CCC(C)CC2)cc(Br)c1OCC(=O)Nc1ccccc1Cl.
What is the InChIKey of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide?
The InChIKey is JFMRAXIREJUKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrClN2O3S/c1-14-7-9-26(10-8-14)22(30)15-11-16(23)21(19(12-15)28-2)29-13-20(27)25-18-6-4-3-5-17(18)24/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,25,27).
What are the key properties of 2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide?
2-[2-bromo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-chlorophenyl)acetamide has a molecular weight of 511.87 g/mol, XLogP of 5.54, 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-chlorophenyl)acetamide is sourced from PubChem (CID 126269613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).