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

C18H21N3O4S — CID 40847894

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1ccsc1
InChIInChI=1S/C18H21N3O4S/c1-21(2)14(13-5-6-26-10-13)9-20-18(23)17(22)19-8-12-3-4-15-16(7-12)25-11-24-15/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyNFGXPFHIFLUMFS-AWEZNQCLSA-N
MW375.45 g/mol
LogP1.51
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide (PubChem CID 40847894) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
PubChem CID40847894
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
SMILESCN(C)[C@@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1ccsc1
InChIInChI=1S/C18H21N3O4S/c1-21(2)14(13-5-6-26-10-13)9-20-18(23)17(22)19-8-12-3-4-15-16(7-12)25-11-24-15/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m0/s1
InChIKeyNFGXPFHIFLUMFS-AWEZNQCLSA-N
XLogP1.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.51
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-(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-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide
CID 122162650
1-(1,3-benzodioxol-5-yl)-3-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]urea
CID 30606295
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(1-benzothiophen-3-yl)-2-(dimethylamino)ethyl]oxamide
CID 119106059
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-hydroxy-2-(4-methylsulfanylphenyl)ethyl]oxamide
CID 71803892
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-2-thiophen-3-ylacetic acid
CID 164631193
[(1S)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoacetyl]amino]-1-[4-(dimethylamino)phenyl]ethyl]-dimethylazanium
CID 7639230
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 95384540
1-[(2S)-2-(dimethylamino)-2-thiophen-3-ylethyl]-3-[(4-fluorophenyl)methyl]urea
CID 30606373
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-1-hydroxybutan-2-yl]oxamide
CID 7242407
N'-(1,3-benzodioxol-5-ylmethyl)-N-[(4-chlorophenyl)methyl]oxamide
CID 7769074
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide (CID 40847894) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide is CN(C)[C@@H](CNC(=O)C(=O)NCc1ccc2c(c1)OCO2)c1ccsc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is NFGXPFHIFLUMFS-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-21(2)14(13-5-6-26-10-13)9-20-18(23)17(22)19-8-12-3-4-15-16(7-12)25-11-24-15/h3-7,10,14H,8-9,11H2,1-2H3,(H,19,22)(H,20,23)/t14-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 375.45 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 40847894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).