N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide

C19H16N2O5S2 — CID 124873818

IUPACN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NC[C@@](O)(c1ccsc1)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S2/c22-17(18(23)21-13-3-4-14-15(8-13)26-11-25-14)20-10-19(24,12-5-7-27-9-12)16-2-1-6-28-16/h1-9,24H,10-11H2,(H,20,22)(H,21,23)/t19-/m1/s1
InChIKeyBQEBKZBCDNFMBL-LJQANCHMSA-N
MW416.48 g/mol
LogP2.53
Rot. Bonds5

About N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide (PubChem CID 124873818) has the molecular formula C19H16N2O5S2 and a molecular weight of 416.48 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide
PubChem CID124873818
Molecular FormulaC19H16N2O5S2
Molecular Weight416.48 g/mol
Exact Mass416.05
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NC[C@@](O)(c1ccsc1)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H16N2O5S2/c22-17(18(23)21-13-3-4-14-15(8-13)26-11-25-14)20-10-19(24,12-5-7-27-9-12)16-2-1-6-28-16/h1-9,24H,10-11H2,(H,20,22)(H,21,23)/t19-/m1/s1
InChIKeyBQEBKZBCDNFMBL-LJQANCHMSA-N
XLogP2.53
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N'-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)oxamide
CID 121170273
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-N'-(5-methyl-1,2-oxazol-3-yl)oxamide
CID 121170284
1-(1,3-benzodioxol-5-yl)-3-[2-(furan-2-yl)-2-hydroxy-2-thiophen-3-ylethyl]urea
CID 119101158
N-[2-(furan-3-yl)-2-hydroxy-2-thiophen-2-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 121018452
N-(2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl)-N'-(2-nitrophenyl)oxamide
CID 121170316
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 124875855
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 124878214
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxy-3-thiophen-2-ylpentyl)oxamide
CID 122160763
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-[(2R)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]naphthalene-1-carboxamide
CID 124760414
(E)-3-(furan-3-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]prop-2-enamide
CID 124875177
N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]-2-oxoimidazolidine-1-carboxamide
CID 124759456

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide (CID 124873818) is N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide is O=C(NC[C@@](O)(c1ccsc1)c1cccs1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide?
The InChIKey is BQEBKZBCDNFMBL-LJQANCHMSA-N. The full InChI is InChI=1S/C19H16N2O5S2/c22-17(18(23)21-13-3-4-14-15(8-13)26-11-25-14)20-10-19(24,12-5-7-27-9-12)16-2-1-6-28-16/h1-9,24H,10-11H2,(H,20,22)(H,21,23)/t19-/m1/s1.
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide has a molecular weight of 416.48 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[(2S)-2-hydroxy-2-thiophen-2-yl-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 124873818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).