N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide

C22H25ClN2O3S — CID 126240587

IUPACN-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)COc1ccc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-14-4-7-18(23)10-20(14)24-21(26)13-27-19-8-5-17(6-9-19)22(29)25-11-15(2)28-16(3)12-25/h4-10,15-16H,11-13H2,1-3H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyZUHBIIWOQCZQEY-HOTGVXAUSA-N
MW432.97 g/mol
LogP4.45
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide

N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide (PubChem CID 126240587) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
PubChem CID126240587
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)COc1ccc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc1
InChIInChI=1S/C22H25ClN2O3S/c1-14-4-7-18(23)10-20(14)24-21(26)13-27-19-8-5-17(6-9-19)22(29)25-11-15(2)28-16(3)12-25/h4-10,15-16H,11-13H2,1-3H3,(H,24,26)/t15-,16-/m0/s1
InChIKeyZUHBIIWOQCZQEY-HOTGVXAUSA-N
XLogP4.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.45
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-(5-chloro-2-methylphenyl)-2-[4-(morpholine-4-carbothioyl)phenoxy]acetamide
CID 126259552
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
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 126237333
N-(2,4-dichlorophenyl)-2-[4-(4-methylpiperidine-1-carbothioyl)phenoxy]acetamide
CID 126236353
2-[4-[(2R,6R)-2,6-dimethylmorpholine-4-carbothioyl]-2-methoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 126232347
2-(4-acetamidophenoxy)-N-(5-chloro-2-methylphenyl)acetamide
CID 964612
N-(2,4-dichlorophenyl)-2-[4-(pyrrolidine-1-carbothioyl)phenoxy]acetamide
CID 126248488
N-(5-chloro-2-methylphenyl)-2-(4-methylsulfonylphenoxy)acetamide
CID 78790672
N-(5-chloro-2-methylphenyl)-2-[4-(2-methylbutan-2-yl)phenoxy]acetamide
CID 17093280
N-(5-chloro-2-methylphenyl)-2-[4-(2-methoxyethyl)phenoxy]acetamide
CID 8833683
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 4-[2-(5-chloro-2-methoxyanilino)-2-oxoethoxy]-3-methoxybenzoate
CID 3488440

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide (CID 126240587) is N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide is Cc1ccc(Cl)cc1NC(=O)COc1ccc(C(=S)N2C[C@H](C)O[C@@H](C)C2)cc1.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide?
The InChIKey is ZUHBIIWOQCZQEY-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-14-4-7-18(23)10-20(14)24-21(26)13-27-19-8-5-17(6-9-19)22(29)25-11-15(2)28-16(3)12-25/h4-10,15-16H,11-13H2,1-3H3,(H,24,26)/t15-,16-/m0/s1.
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide?
N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide has a molecular weight of 432.97 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[4-[(2S,6S)-2,6-dimethylmorpholine-4-carbothioyl]phenoxy]acetamide is sourced from PubChem (CID 126240587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).