2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole

C20H20N4O5S — CID 92558945

IUPAC2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)o2)cn1
InChIInChI=1S/C20H20N4O5S/c1-13-4-5-14(12-21-13)19-22-23-20(29-19)16-3-2-8-24(16)30(25,26)15-6-7-17-18(11-15)28-10-9-27-17/h4-7,11-12,16H,2-3,8-10H2,1H3/t16-/m0/s1
InChIKeyWJNJIUYRMYMZAQ-INIZCTEOSA-N
MW428.47 g/mol
LogP2.74
Rot. Bonds4

About 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole

2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole (PubChem CID 92558945) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
PubChem CID92558945
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC Name2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole
SMILESCc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)o2)cn1
InChIInChI=1S/C20H20N4O5S/c1-13-4-5-14(12-21-13)19-22-23-20(29-19)16-3-2-8-24(16)30(25,26)15-6-7-17-18(11-15)28-10-9-27-17/h4-7,11-12,16H,2-3,8-10H2,1H3/t16-/m0/s1
InChIKeyWJNJIUYRMYMZAQ-INIZCTEOSA-N
XLogP2.74
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-2-yl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 124958297
5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809125
2-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92558030
2-[1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 110217580
2-[(2S)-1-(3,4-difluorophenyl)sulfonylpyrrolidin-2-yl]-5-(5-methylthiophen-2-yl)-1,3,4-oxadiazole
CID 92559559
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
2-methyl-5-[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]pyridine
CID 102539084
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-5-(furan-3-yl)-1,3,4-oxadiazole
CID 90543458
2-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-5-methylsulfonyl-1,3,4-oxadiazole
CID 11937567
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
2-[1-(1,3-benzodioxol-5-ylsulfonyl)pyrrolidin-2-yl]pyridine
CID 110871717

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole (CID 92558945) is 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole is Cc1ccc(-c2nnc([C@@H]3CCCN3S(=O)(=O)c3ccc4c(c3)OCCO4)o2)cn1.
What is the InChIKey of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
The InChIKey is WJNJIUYRMYMZAQ-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-13-4-5-14(12-21-13)19-22-23-20(29-19)16-3-2-8-24(16)30(25,26)15-6-7-17-18(11-15)28-10-9-27-17/h4-7,11-12,16H,2-3,8-10H2,1H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole?
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole has a molecular weight of 428.47 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-5-(6-methyl-3-pyridinyl)-1,3,4-oxadiazole is sourced from PubChem (CID 92558945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).