(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide

C15H16N2O3S — CID 54382320

IUPAC(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
SMILESC[C@H](Nc1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10(17-14-3-2-6-21-14)15(18)16-8-11-4-5-12-13(7-11)20-9-19-12/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyVAUAJFHZJXABGB-JTQLQIEISA-N
MW304.37 g/mol
LogP2.59
Rot. Bonds5

About (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide (PubChem CID 54382320) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
PubChem CID54382320
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
SMILESC[C@H](Nc1cccs1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H16N2O3S/c1-10(17-14-3-2-6-21-14)15(18)16-8-11-4-5-12-13(7-11)20-9-19-12/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m0/s1
InChIKeyVAUAJFHZJXABGB-JTQLQIEISA-N
XLogP2.59
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 110348403
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-methyl-1-oxobutan-2-yl] thiophene-2-carboxylate
CID 1470130
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
(2S)-2-(5-amino-6-oxo-3-thiophen-2-ylpyridazin-1-yl)-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 51583835
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
CID 79202322
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18161939
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-3-hydroxy-2-[(2-oxo-2-thiophen-2-ylacetyl)amino]propanamide
CID 6724715

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide?
The IUPAC name of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide (CID 54382320) is (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide is C[C@H](Nc1cccs1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide?
The InChIKey is VAUAJFHZJXABGB-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10(17-14-3-2-6-21-14)15(18)16-8-11-4-5-12-13(7-11)20-9-19-12/h2-7,10,17H,8-9H2,1H3,(H,16,18)/t10-/m0/s1.
What are the key properties of (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide?
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide has a molecular weight of 304.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide is sourced from PubChem (CID 54382320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).