N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide

C18H20N2O3S — CID 71803886

IUPACN-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24-15-9-7-14(8-10-15)16(21)12-20-18(23)17(22)19-11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyCLCXQEPLMGVBKY-UHFFFAOYSA-N
MW344.44 g/mol
LogP1.87
Rot. Bonds6

About N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide

N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide (PubChem CID 71803886) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
PubChem CID71803886
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC NameN-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C18H20N2O3S/c1-24-15-9-7-14(8-10-15)16(21)12-20-18(23)17(22)19-11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3,(H,19,22)(H,20,23)
InChIKeyCLCXQEPLMGVBKY-UHFFFAOYSA-N
XLogP1.87
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]urea
CID 97417039
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803892
N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599
2-(2-chlorophenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]acetamide
CID 90581804
(2R)-N-[(2R)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416820
(2R)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416822
(2S)-N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-phenoxypropanamide
CID 97416821
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 71803885
N-[(2S)-2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-2-(3-methylphenyl)acetamide
CID 97416790
N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]-N'-(1,2-oxazol-3-yl)oxamide
CID 71803882
N'-(2,5-dimethylphenyl)-N-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 90582021
(1S,2S)-2-(benzylamino)-1-(4-methylsulfanylphenyl)propane-1,3-diol
CID 11301148

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The IUPAC name of N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide (CID 71803886) is N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide.
What is the SMILES notation for N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The canonical SMILES for N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide is CSc1ccc(C(O)CNC(=O)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The InChIKey is CLCXQEPLMGVBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-24-15-9-7-14(8-10-15)16(21)12-20-18(23)17(22)19-11-13-5-3-2-4-6-13/h2-10,16,21H,11-12H2,1H3,(H,19,22)(H,20,23).
What are the key properties of N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide has a molecular weight of 344.44 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide is sourced from PubChem (CID 71803886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).