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

C22H21N3O4S — CID 2572670

IUPAC(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H21N3O4S/c1-13(20(26)23-17-8-4-6-14-5-2-3-7-16(14)17)30-22-25-24-21(29-22)15-9-10-18-19(11-15)28-12-27-18/h2-3,5,7,9-11,13,17H,4,6,8,12H2,1H3,(H,23,26)/t13-,17+/m1/s1
InChIKeyTUQREIYVQPCSFB-DYVFJYSZSA-N
MW423.49 g/mol
LogP4.14
Rot. Bonds5

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

(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (PubChem CID 2572670) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
PubChem CID2572670
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N[C@H]1CCCc2ccccc21
InChIInChI=1S/C22H21N3O4S/c1-13(20(26)23-17-8-4-6-14-5-2-3-7-16(14)17)30-22-25-24-21(29-22)15-9-10-18-19(11-15)28-12-27-18/h2-3,5,7,9-11,13,17H,4,6,8,12H2,1H3,(H,23,26)/t13-,17+/m1/s1
InChIKeyTUQREIYVQPCSFB-DYVFJYSZSA-N
XLogP4.14
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide with MolForge

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 16536600
(2R)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7418156
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7986649
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 7986648
(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]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 3878709
(2R)-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 135840746
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
CID 8939831
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963

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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The IUPAC name of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide (CID 2572670) is (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide.
What is the SMILES notation for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The canonical SMILES for (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)N[C@H]1CCCc2ccccc21.
What is the InChIKey of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
The InChIKey is TUQREIYVQPCSFB-DYVFJYSZSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-13(20(26)23-17-8-4-6-14-5-2-3-7-16(14)17)30-22-25-24-21(29-22)15-9-10-18-19(11-15)28-12-27-18/h2-3,5,7,9-11,13,17H,4,6,8,12H2,1H3,(H,23,26)/t13-,17+/m1/s1.
What are the key properties of (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide?
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide has a molecular weight of 423.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide is sourced from PubChem (CID 2572670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).