2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide

C23H27IN2O4S — CID 126274817

IUPAC2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H27IN2O4S/c1-14-6-5-7-18(8-14)25-21(27)13-29-22-19(24)9-17(10-20(22)28-4)23(31)26-11-15(2)30-16(3)12-26/h5-10,15-16H,11-13H2,1-4H3,(H,25,27)/t15-,16-/m1/s1
InChIKeyXCDLMXZFEYNLMC-HZPDHXFCSA-N
MW554.45 g/mol
LogP4.41
Rot. Bonds6

About 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide

2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (PubChem CID 126274817) has the molecular formula C23H27IN2O4S and a molecular weight of 554.45 g/mol. Its IUPAC name is 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
PubChem CID126274817
Molecular FormulaC23H27IN2O4S
Molecular Weight554.45 g/mol
Exact Mass554.07
IUPAC Name2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide
SMILESCOc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1OCC(=O)Nc1cccc(C)c1
InChIInChI=1S/C23H27IN2O4S/c1-14-6-5-7-18(8-14)25-21(27)13-29-22-19(24)9-17(10-20(22)28-4)23(31)26-11-15(2)30-16(3)12-26/h5-10,15-16H,11-13H2,1-4H3,(H,25,27)/t15-,16-/m1/s1
InChIKeyXCDLMXZFEYNLMC-HZPDHXFCSA-N
XLogP4.41
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.45
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]-N-phenylacetamide
CID 126263104
2-[2-iodo-6-methoxy-4-[(3-methylanilino)methyl]phenoxy]-N-(3-methylphenyl)acetamide
CID 126257833
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-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
2-[2-bromo-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-6-ethoxyphenoxy]-N-(3,5-dimethylphenyl)acetamide
CID 126271248
N-(4-chlorophenyl)-2-[2-iodo-6-methoxy-4-(piperidine-1-carbothioyl)phenoxy]acetamide
CID 126272361
2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126239333
N-benzyl-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]acetamide
CID 126241124
2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
CID 42906074
N-(3-methylphenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126234591
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-methylphenyl)propanamide
CID 771759
methyl 4-[(5E)-5-[[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoate
CID 126056191

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide (CID 126274817) is 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is COc1cc(C(=S)N2C[C@@H](C)O[C@H](C)C2)cc(I)c1OCC(=O)Nc1cccc(C)c1.
What is the InChIKey of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
The InChIKey is XCDLMXZFEYNLMC-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H27IN2O4S/c1-14-6-5-7-18(8-14)25-21(27)13-29-22-19(24)9-17(10-20(22)28-4)23(31)26-11-15(2)30-16(3)12-26/h5-10,15-16H,11-13H2,1-4H3,(H,25,27)/t15-,16-/m1/s1.
What are the key properties of 2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide?
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide has a molecular weight of 554.45 g/mol, XLogP of 4.41, 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-iodo-6-methoxyphenoxy]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 126274817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).