2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

C20H21N3O3S2 — CID 648399

IUPAC2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyYXEKDQFHXUCBBE-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.12
Rot. Bonds6

About 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole

2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (PubChem CID 648399) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
PubChem CID648399
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Name2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole
SMILESCc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1
InChIInChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyYXEKDQFHXUCBBE-UHFFFAOYSA-N
XLogP4.12
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-[1,3,4]Oxadiazol-2-yl-benzenesulfonyl)-piperidine
CID 1519125
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 655511
1-Pyrrolidin-1-yl-2-(5-p-tolyl-[1,3,4]oxadiazol-2-ylsulfanyl)-ethanone
CID 654962
N,4-dimethyl-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 2372906
N,N-Diethyl-4-{5-[2-(4-methoxy-phenyl)-2-oxo-ethylsulfanyl]-[1,3,4]oxadiazol-2-yl}-benzenesulfonamide
CID 645023
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
{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
(5-{4-[(Thiophen-2-ylmethyl)-sulfamoyl]-phenyl}-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 654710
4-(5-Ethylsulfanyl-[1,3,4]oxadiazol-2-yl)-N-thiophen-2-ylmethyl-benzenesulfonamide
CID 654811

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole (CID 648399) is 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is Cc1ccc(CSc2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
The InChIKey is YXEKDQFHXUCBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-15-4-6-16(7-5-15)14-27-20-22-21-19(26-20)17-8-10-18(11-9-17)28(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole?
2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole has a molecular weight of 415.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methylsulfanyl]-5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 648399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).