2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide

C20H19N3O4S — CID 40932359

IUPAC2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC[C@@H](Cc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-13(14-5-3-2-4-6-14)9-19-22-23-20(28-19)21-18(24)11-25-15-7-8-16-17(10-15)27-12-26-16/h2-8,10,13H,9,11-12H2,1H3,(H,21,23,24)/t13-/m0/s1
InChIKeyAGHDWORXPOMYPL-ZDUSSCGKSA-N
MW397.46 g/mol
LogP3.63
Rot. Bonds7

About 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 40932359) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID40932359
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESC[C@@H](Cc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1)c1ccccc1
InChIInChI=1S/C20H19N3O4S/c1-13(14-5-3-2-4-6-14)9-19-22-23-20(28-19)21-18(24)11-25-15-7-8-16-17(10-15)27-12-26-16/h2-8,10,13H,9,11-12H2,1H3,(H,21,23,24)/t13-/m0/s1
InChIKeyAGHDWORXPOMYPL-ZDUSSCGKSA-N
XLogP3.63
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 40965609
N-[2-[5-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-1,3,4-thiadiazol-2-yl]ethyl]-2-chlorobenzamide
CID 17193695
2-methyl-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320712
2-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzamide
CID 6493270
2-phenoxy-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17321307
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
4-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-4-oxobutanamide
CID 71914400
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-propanoylphenoxy)acetamide
CID 8750173
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-phenoxyacetamide
CID 7920328
2-(1,3-benzodioxol-5-yloxy)-N-(2-phenylethyl)acetamide
CID 7894443
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenoxy)acetamide
CID 8696893
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 16548026

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 40932359) is 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide is C[C@@H](Cc1nnc(NC(=O)COc2ccc3c(c2)OCO3)s1)c1ccccc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is AGHDWORXPOMYPL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-13(14-5-3-2-4-6-14)9-19-22-23-20(28-19)21-18(24)11-25-15-7-8-16-17(10-15)27-12-26-16/h2-8,10,13H,9,11-12H2,1H3,(H,21,23,24)/t13-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 397.46 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-N-[5-[(2S)-2-phenylpropyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 40932359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).