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

C14H14N4O5S — CID 7457765

IUPAC(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H14N4O5S/c1-7(11(19)16-13(20)15-2)24-14-18-17-12(23-14)8-3-4-9-10(5-8)22-6-21-9/h3-5,7H,6H2,1-2H3,(H2,15,16,19,20)/t7-/m1/s1
InChIKeyXTAAEYWVDHJAPJ-SSDOTTSWSA-N
MW350.36 g/mol
LogP1.40
Rot. Bonds4

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

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (PubChem CID 7457765) has the molecular formula C14H14N4O5S and a molecular weight of 350.36 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
PubChem CID7457765
Molecular FormulaC14H14N4O5S
Molecular Weight350.36 g/mol
Exact Mass350.07
IUPAC Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
SMILESCNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1
InChIInChI=1S/C14H14N4O5S/c1-7(11(19)16-13(20)15-2)24-14-18-17-12(23-14)8-3-4-9-10(5-8)22-6-21-9/h3-5,7H,6H2,1-2H3,(H2,15,16,19,20)/t7-/m1/s1
InChIKeyXTAAEYWVDHJAPJ-SSDOTTSWSA-N
XLogP1.40
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
(2R)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7412469
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 16508013
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 9361907
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
(2R)-2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7534059
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17417964
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
(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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide (CID 7457765) is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide.
What is the SMILES notation for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The canonical SMILES for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is CNC(=O)NC(=O)[C@@H](C)Sc1nnc(-c2ccc3c(c2)OCO3)o1.
What is the InChIKey of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
The InChIKey is XTAAEYWVDHJAPJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C14H14N4O5S/c1-7(11(19)16-13(20)15-2)24-14-18-17-12(23-14)8-3-4-9-10(5-8)22-6-21-9/h3-5,7H,6H2,1-2H3,(H2,15,16,19,20)/t7-/m1/s1.
What are the key properties of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide?
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide has a molecular weight of 350.36 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide is sourced from PubChem (CID 7457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).