N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide

C22H27N3O4S — CID 30835557

IUPACN-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCOc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(SC)c2)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-28-18-8-6-16(7-9-18)20(25-10-12-29-13-11-25)15-23-21(26)22(27)24-17-4-3-5-19(14-17)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyGTVUWKXQMMQRIO-HXUWFJFHSA-N
MW429.54 g/mol
LogP2.55
Rot. Bonds7

About N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide

N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide (PubChem CID 30835557) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
PubChem CID30835557
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
SMILESCOc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(SC)c2)N2CCOCC2)cc1
InChIInChI=1S/C22H27N3O4S/c1-28-18-8-6-16(7-9-18)20(25-10-12-29-13-11-25)15-23-21(26)22(27)24-17-4-3-5-19(14-17)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m1/s1
InChIKeyGTVUWKXQMMQRIO-HXUWFJFHSA-N
XLogP2.55
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 18571867
N'-(2,4-difluorophenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835584
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 30835539
N'-(3-chloro-2-methylphenyl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835618
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
N'-(2,5-dimethoxyphenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]oxamide
CID 18589257
N-[(2R)-2-(furan-3-yl)-2-thiomorpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide
CID 124760068
N'-(5-chloro-2-methylphenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]oxamide
CID 18589313
N'-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30835452
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
3-(3,4-difluorophenyl)-N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-oxopropanamide
CID 158930249
N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 43006637

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The IUPAC name of N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide (CID 30835557) is N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide.
What is the SMILES notation for N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The canonical SMILES for N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide is COc1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(SC)c2)N2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide?
The InChIKey is GTVUWKXQMMQRIO-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-28-18-8-6-16(7-9-18)20(25-10-12-29-13-11-25)15-23-21(26)22(27)24-17-4-3-5-19(14-17)30-2/h3-9,14,20H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide?
N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide has a molecular weight of 429.54 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-(3-methylsulfanylphenyl)oxamide is sourced from PubChem (CID 30835557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).