2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

C21H19N5O4S2 — CID 656023

IUPAC2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1
InChIInChI=1S/C21H19N5O4S2/c27-32(28,26-12-4-5-13-26)17-10-8-16(9-11-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyVTHMHXSRJKCOEJ-UHFFFAOYSA-N
MW469.55 g/mol
LogP3.86
Rot. Bonds7

About 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole

2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 656023) has the molecular formula C21H19N5O4S2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
PubChem CID656023
Molecular FormulaC21H19N5O4S2
Molecular Weight469.55 g/mol
Exact Mass469.09
IUPAC Name2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
SMILESO=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1
InChIInChI=1S/C21H19N5O4S2/c27-32(28,26-12-4-5-13-26)17-10-8-16(9-11-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2
InChIKeyVTHMHXSRJKCOEJ-UHFFFAOYSA-N
XLogP3.86
TPSA115.22 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-Diethyl-4-[5-(5-p-tolyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647628
N,N-Diethyl-4-[5-(2-morpholin-4-yl-2-oxo-ethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 647790
2-(4-Methyl-benzylsulfanyl)-5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazole
CID 648399
{5-[4-(Piperidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetic acid methyl ester
CID 648859
1-(2-Fluoro-phenyl)-2-{5-[4-(morpholine-4-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-ethanone
CID 650831
N,N-Diethyl-4-[5-(5-phenyl-[1,3,4]oxadiazol-2-ylmethylsulfanyl)-[1,3,4]oxadiazol-2-yl]-benzenesulfonamide
CID 651687
N,N-Diethyl-4-(5-methylsulfanyl-[1,3,4]oxadiazol-2-yl)-benzenesulfonamide
CID 860211
N,N-Diethyl-2-{5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 1152538
N-Benzyl-2-{5-[4-(pyrrolidine-1-sulfonyl)-phenyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-acetamide
CID 1152811
N,N-diethyl-3-[5-[4-(4-fluorophenyl)-4-oxobutyl]sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087304
N,N-diethyl-3-[5-(4-oxo-4-phenylbutyl)sulfanyl-1,3,4-oxadiazol-2-yl]benzenesulfonamide
CID 2087340
N-(oxolan-2-ylmethyl)-2-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 3178254

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole (CID 656023) is 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is O=S(=O)(c1ccc(-c2nnc(SCc3nnc(-c4ccccc4)o3)o2)cc1)N1CCCC1.
What is the InChIKey of 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is VTHMHXSRJKCOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4S2/c27-32(28,26-12-4-5-13-26)17-10-8-16(9-11-17)20-24-25-21(30-20)31-14-18-22-23-19(29-18)15-6-2-1-3-7-15/h1-3,6-11H,4-5,12-14H2.
What are the key properties of 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole?
2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 469.55 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 656023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).