N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide

C18H20N2O6S — CID 122162650

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(OCCO)c1ccsc1
InChIInChI=1S/C18H20N2O6S/c21-4-5-24-16(13-3-6-27-10-13)9-20-18(23)17(22)19-8-12-1-2-14-15(7-12)26-11-25-14/h1-3,6-7,10,16,21H,4-5,8-9,11H2,(H,19,22)(H,20,23)
InChIKeyAHUKPOQTTGAQEX-UHFFFAOYSA-N
MW392.43 g/mol
LogP0.96
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide (PubChem CID 122162650) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide
PubChem CID122162650
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(OCCO)c1ccsc1
InChIInChI=1S/C18H20N2O6S/c21-4-5-24-16(13-3-6-27-10-13)9-20-18(23)17(22)19-8-12-1-2-14-15(7-12)26-11-25-14/h1-3,6-7,10,16,21H,4-5,8-9,11H2,(H,19,22)(H,20,23)
InChIKeyAHUKPOQTTGAQEX-UHFFFAOYSA-N
XLogP0.96
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 50.96
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

1-(1,3-benzodioxol-5-yl)-3-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]urea
CID 122162659
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
CID 40847894
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 16932269
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-methoxy-2-(3-methoxyphenyl)ethyl]oxamide
CID 90623597
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803892
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N-[(4-chlorophenyl)methyl]-N'-[(2R)-2-methoxy-2-thiophen-3-ylethyl]oxamide
CID 97414515
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]oxamide
CID 90613624
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
3-chloro-N-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]benzamide
CID 122162583
N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-hydroxyphenyl)ethyl]oxamide
CID 108502994

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide (CID 122162650) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCC(OCCO)c1ccsc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is AHUKPOQTTGAQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c21-4-5-24-16(13-3-6-27-10-13)9-20-18(23)17(22)19-8-12-1-2-14-15(7-12)26-11-25-14/h1-3,6-7,10,16,21H,4-5,8-9,11H2,(H,19,22)(H,20,23).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 392.43 g/mol, XLogP of 0.96, 8 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-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 122162650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).