(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide

C16H17NO4S — CID 95209370

IUPAC(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C16H17NO4S/c1-11(16(18)17(2)8-12-5-6-22-9-12)21-13-3-4-14-15(7-13)20-10-19-14/h3-7,9,11H,8,10H2,1-2H3/t11-/m1/s1
InChIKeyOMBNRRHFGYQTNP-LLVKDONJSA-N
MW319.38 g/mol
LogP2.90
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide

(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide (PubChem CID 95209370) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
PubChem CID95209370
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide
SMILESC[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccsc1
InChIInChI=1S/C16H17NO4S/c1-11(16(18)17(2)8-12-5-6-22-9-12)21-13-3-4-14-15(7-13)20-10-19-14/h3-7,9,11H,8,10H2,1-2H3/t11-/m1/s1
InChIKeyOMBNRRHFGYQTNP-LLVKDONJSA-N
XLogP2.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116222
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenoxy)-N-methylpropanamide
CID 42116226
(2R)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanophenoxy)-N-methylpropanamide
CID 27863638
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-chloro-3-methylphenoxy)-N-methylpropanamide
CID 55825188
2-(1,3-benzodioxol-5-yloxy)-N,N-diethylpropanamide
CID 45147826
2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]propanamide
CID 70748694
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
(3S)-3-(1,3-benzodioxol-5-yloxy)butan-2-one
CID 6934005
2-acetamido-N-(1,3-benzodioxol-5-ylmethyl)-N,3-dimethylbutanamide
CID 78800990
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromo-4-chlorophenoxy)-N-methylpropanamide
CID 55543951
methyl 2-(1,3-benzodioxol-5-yloxy)propanoate
CID 4507465
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574101

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide (CID 95209370) is (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide is C[C@@H](Oc1ccc2c(c1)OCO2)C(=O)N(C)Cc1ccsc1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
The InChIKey is OMBNRRHFGYQTNP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11(16(18)17(2)8-12-5-6-22-9-12)21-13-3-4-14-15(7-13)20-10-19-14/h3-7,9,11H,8,10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide?
(2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide has a molecular weight of 319.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-yloxy)-N-methyl-N-(thiophen-3-ylmethyl)propanamide is sourced from PubChem (CID 95209370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).