2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

C23H28N2O4S — CID 126237333

IUPAC2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-27-20-11-7-19(8-12-20)24-22(26)15-28-21-9-5-18(6-10-21)23(30)25-13-16(2)29-17(3)14-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyIFUKYACTQJUFRQ-IAGOWNOFSA-N
MW428.55 g/mol
LogP3.89
Rot. Bonds7

About 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide

2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (PubChem CID 126237333) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
PubChem CID126237333
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1
InChIInChI=1S/C23H28N2O4S/c1-4-27-20-11-7-19(8-12-20)24-22(26)15-28-21-9-5-18(6-10-21)23(30)25-13-16(2)29-17(3)14-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyIFUKYACTQJUFRQ-IAGOWNOFSA-N
XLogP3.89
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.89
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-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126239333
2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126247127
4-[[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 8900210
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-[4-(4-ethoxyphenoxy)phenyl]acetamide
CID 8899247
N-(4-ethoxyphenyl)-2-(4-propanoylphenoxy)acetamide
CID 2542308
2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126271248
N-(4-fluorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 2204732
N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]-2-(4-methylsulfonylphenoxy)acetamide
CID 49151791
4-(2,6-dimethylmorpholine-4-carbonyl)-N-(4-ethoxyphenyl)benzenesulfonamide
CID 18108400
N-[4-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 42897621
N-[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-1,3-thiazol-2-yl]-2-(4-ethoxyphenoxy)acetamide
CID 30193598
N-(4-ethoxyphenyl)-4-[[2-(4-fluorophenoxy)acetyl]amino]benzamide
CID 26218143

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide (CID 126237333) is 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@H](C)C3)cc2)cc1.
What is the InChIKey of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
The InChIKey is IFUKYACTQJUFRQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-4-27-20-11-7-19(8-12-20)24-22(26)15-28-21-9-5-18(6-10-21)23(30)25-13-16(2)29-17(3)14-25/h5-12,16-17H,4,13-15H2,1-3H3,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide?
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide has a molecular weight of 428.55 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 126237333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).