2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide

C23H28N2O3S — CID 126247127

IUPAC2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@@H](C)C3)cc2)c1C
InChIInChI=1S/C23H28N2O3S/c1-15-6-5-7-21(18(15)4)24-22(26)14-27-20-10-8-19(9-11-20)23(29)25-12-16(2)28-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17+
InChIKeyMHJYTVUWKKGHJX-CALCHBBNSA-N
MW412.56 g/mol
LogP4.11
Rot. Bonds5

About 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide

2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 126247127) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
PubChem CID126247127
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide
SMILESCc1cccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@@H](C)C3)cc2)c1C
InChIInChI=1S/C23H28N2O3S/c1-15-6-5-7-21(18(15)4)24-22(26)14-27-20-10-8-19(9-11-20)23(29)25-12-16(2)28-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17+
InChIKeyMHJYTVUWKKGHJX-CALCHBBNSA-N
XLogP4.11
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.11
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

N-(2,3-dimethylphenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126245955
N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
CID 126240587
2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126239333
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-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
N-(2,3-dimethylphenyl)-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 27808986
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 9140402
2-(3,5-dimethoxyphenoxy)-N-(2,3-dimethylphenyl)acetamide
CID 99598387
N-[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-2-phenoxyacetamide
CID 55801489
1-(2,3-dimethylphenyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 40632106
2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 126241226
methyl 3-[2-(2,3-dimethylanilino)-2-oxoethoxy]benzoate
CID 35986892

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide (CID 126247127) is 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is Cc1cccc(NC(=O)COc2ccc(C(=S)N3C[C@@H](C)O[C@@H](C)C3)cc2)c1C.
What is the InChIKey of 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is MHJYTVUWKKGHJX-CALCHBBNSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-15-6-5-7-21(18(15)4)24-22(26)14-27-20-10-8-19(9-11-20)23(29)25-12-16(2)28-17(3)13-25/h5-11,16-17H,12-14H2,1-4H3,(H,24,26)/t16-,17+.
What are the key properties of 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide?
2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 412.56 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 126247127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).