(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

C18H14ClN3O4S — CID 2680267

IUPAC(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O4S/c1-10(16(23)20-13-4-2-3-12(19)8-13)27-18-22-21-17(26-18)11-5-6-14-15(7-11)25-9-24-14/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyDDGHLSSVHGLWQS-JTQLQIEISA-N
MW403.85 g/mol
LogP4.24
Rot. Bonds5

About (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 2680267) has the molecular formula C18H14ClN3O4S and a molecular weight of 403.85 g/mol. Its IUPAC name is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID2680267
Molecular FormulaC18H14ClN3O4S
Molecular Weight403.85 g/mol
Exact Mass403.04
IUPAC Name(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESC[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H14ClN3O4S/c1-10(16(23)20-13-4-2-3-12(19)8-13)27-18-22-21-17(26-18)11-5-6-14-15(7-11)25-9-24-14/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1
InChIKeyDDGHLSSVHGLWQS-JTQLQIEISA-N
XLogP4.24
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.85
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 18076009
(2S)-N-(3-chlorophenyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556659
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25397571
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
N-(3-chlorophenyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 78524441
(2R)-N-(3-chlorophenyl)-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7808538
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 2122950

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (CID 2680267) is (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is C[C@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is DDGHLSSVHGLWQS-JTQLQIEISA-N. The full InChI is InChI=1S/C18H14ClN3O4S/c1-10(16(23)20-13-4-2-3-12(19)8-13)27-18-22-21-17(26-18)11-5-6-14-15(7-11)25-9-24-14/h2-8,10H,9H2,1H3,(H,20,23)/t10-/m0/s1.
What are the key properties of (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 403.85 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 2680267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).