N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide

C19H20N2O5S — CID 71803892

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5S/c1-27-14-5-3-13(4-6-14)15(22)10-21-19(24)18(23)20-9-12-2-7-16-17(8-12)26-11-25-16/h2-8,15,22H,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyBUIONQPKVBLICQ-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.60
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide (PubChem CID 71803892) has the molecular formula C19H20N2O5S and a molecular weight of 388.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
PubChem CID71803892
Molecular FormulaC19H20N2O5S
Molecular Weight388.45 g/mol
Exact Mass388.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
SMILESCSc1ccc(C(O)CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H20N2O5S/c1-27-14-5-3-13(4-6-14)15(22)10-21-19(24)18(23)20-9-12-2-7-16-17(8-12)26-11-25-16/h2-8,15,22H,9-11H2,1H3,(H,20,23)(H,21,24)
InChIKeyBUIONQPKVBLICQ-UHFFFAOYSA-N
XLogP1.60
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-methylguanidine
CID 119152965
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
CID 40847894
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-methylsulfanylphenyl)methanamine
CID 738604
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 28560327
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N'-(1,3-benzodioxol-5-yl)-N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 71803739
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 90580935

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide (CID 71803892) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide is CSc1ccc(C(O)CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
The InChIKey is BUIONQPKVBLICQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5S/c1-27-14-5-3-13(4-6-14)15(22)10-21-19(24)18(23)20-9-12-2-7-16-17(8-12)26-11-25-16/h2-8,15,22H,9-11H2,1H3,(H,20,23)(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide has a molecular weight of 388.45 g/mol, XLogP of 1.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide is sourced from PubChem (CID 71803892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).