2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide

C25H31BrN2O4S — CID 126271248

IUPAC2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H31BrN2O4S/c1-6-30-22-11-19(25(33)28-12-17(4)32-18(5)13-28)10-21(26)24(22)31-14-23(29)27-20-8-15(2)7-16(3)9-20/h7-11,17-18H,6,12-14H2,1-5H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyNOVGNNXLVHXCSC-QZTJIDSGSA-N
MW535.50 g/mol
LogP5.27
Rot. Bonds7

About 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide

2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 126271248) has the molecular formula C25H31BrN2O4S and a molecular weight of 535.50 g/mol. Its IUPAC name is 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
PubChem CID126271248
Molecular FormulaC25H31BrN2O4S
Molecular Weight535.50 g/mol
Exact Mass534.12
IUPAC Name2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
SMILESCCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C25H31BrN2O4S/c1-6-30-22-11-19(25(33)28-12-17(4)32-18(5)13-28)10-21(26)24(22)31-14-23(29)27-20-8-15(2)7-16(3)9-20/h7-11,17-18H,6,12-14H2,1-5H3,(H,27,29)/t17-,18-/m1/s1
InChIKeyNOVGNNXLVHXCSC-QZTJIDSGSA-N
XLogP5.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.50
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-bromo-6-ethoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126261406
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 126237333
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
(3-bromo-4-ethoxy-5-methoxyphenyl)-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 35864203
2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126239333
2-[2-chloro-6-ethoxy-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126251653
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599410
2-[2-ethoxy-6-iodo-4-(pyrrolidine-1-carbothioyl)phenoxy]-N-(2,4,6-trimethylphenyl)acetamide
CID 126271903
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
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
N'-[(Z)-[3-bromo-4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126172893

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide (CID 126271248) is 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is CCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(Br)c1OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is NOVGNNXLVHXCSC-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H31BrN2O4S/c1-6-30-22-11-19(25(33)28-12-17(4)32-18(5)13-28)10-21(26)24(22)31-14-23(29)27-20-8-15(2)7-16(3)9-20/h7-11,17-18H,6,12-14H2,1-5H3,(H,27,29)/t17-,18-/m1/s1.
What are the key properties of 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide?
2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 535.50 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 126271248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).