N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide

C23H28N2O4S — CID 126241124

IUPACN-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-16-13-25(14-17(2)29-16)23(30)19-9-10-20(21(11-19)27-3)28-15-22(26)24-12-18-7-5-4-6-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyAXWLUZOGGBURQD-IRXDYDNUSA-N
MW428.55 g/mol
LogP3.18
Rot. Bonds7

About N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide

N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide (PubChem CID 126241124) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
PubChem CID126241124
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC NameN-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
SMILESCOc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)NCc1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-16-13-25(14-17(2)29-16)23(30)19-9-10-20(21(11-19)27-3)28-15-22(26)24-12-18-7-5-4-6-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1
InChIKeyAXWLUZOGGBURQD-IRXDYDNUSA-N
XLogP3.18
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 ≤ 53.18
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-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535
4-[(2,6-dimethylmorpholin-4-yl)methyl]-N-[[4-[2-(ethylamino)-2-oxoethoxy]-3-methoxyphenyl]methyl]benzamide
CID 55781235
N-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-3,4-dimethoxybenzamide
CID 1242393
N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 51931304
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(4-hydroxy-3-methoxyphenyl)methanethione
CID 135764170
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
CID 126274817
N-benzyl-2-[4-(hydroxyiminomethyl)-2-methoxyphenoxy]acetamide
CID 57365590
N-[(3-methoxy-4-propoxyphenyl)methyl]-2,6-dimethylmorpholine-4-carboxamide
CID 86979197
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3,4,5-trimethoxyphenyl)methanethione
CID 40963230
2-[4-(4-benzylpiperazine-1-carbothioyl)-2-methoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126263965

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide?
The IUPAC name of N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide (CID 126241124) is N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide is COc1cc(C(=S)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide?
The InChIKey is AXWLUZOGGBURQD-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-13-25(14-17(2)29-16)23(30)19-9-10-20(21(11-19)27-3)28-15-22(26)24-12-18-7-5-4-6-8-18/h4-11,16-17H,12-15H2,1-3H3,(H,24,26)/t16-,17-/m0/s1.
What are the key properties of N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide?
N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide has a molecular weight of 428.55 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide is sourced from PubChem (CID 126241124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).