2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

C23H28N2O4S — CID 126232347

IUPAC2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H28N2O4S/c1-15-7-5-6-8-19(15)24-22(26)14-28-20-10-9-18(11-21(20)27-4)23(30)25-12-16(2)29-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyPFTSKPWMTATVOJ-IAGOWNOFSA-N
MW428.55 g/mol
LogP3.81
Rot. Bonds6

About 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide

2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126232347) 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]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
PubChem CID126232347
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)ccc1OCC(=O)Nc1ccccc1C
InChIInChI=1S/C23H28N2O4S/c1-15-7-5-6-8-19(15)24-22(26)14-28-20-10-9-18(11-21(20)27-4)23(30)25-12-16(2)29-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17-/m1/s1
InChIKeyPFTSKPWMTATVOJ-IAGOWNOFSA-N
XLogP3.81
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 53.81
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

N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126241124
2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
CID 126247127
N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
CID 126240587
2-[2-iodo-6-methoxy-4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-(2-methylphenyl)acetamide
CID 126269116
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3488440
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
methyl 3-bromo-4-[2-(2-methylanilino)-2-oxoethoxy]benzoate
CID 36531543
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
2-[4-(azetidine-1-carbonyl)-2-methoxyphenoxy]-N-(2-methoxyphenyl)acetamide
CID 17439322
3,4-dimethoxy-N-[(2-methylphenyl)carbamothioyl]benzamide
CID 881520
N-(2-chlorophenyl)-2-[4-[4-(4-fluorophenyl)piperazine-1-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126267512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide (CID 126232347) is 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is COc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)ccc1OCC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
The InChIKey is PFTSKPWMTATVOJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-15-7-5-6-8-19(15)24-22(26)14-28-20-10-9-18(11-21(20)27-4)23(30)25-12-16(2)29-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17-/m1/s1.
What are the key properties of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide?
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 428.55 g/mol, XLogP of 3.81, 6 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]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126232347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).