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

C20H21N3O3S — CID 53075221

IUPAC5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-4-6-16(7-5-15)14-19-21-20(22-26-19)17-8-10-18(11-9-17)27(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyBCSUWOLGZAQSRL-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.42
Rot. Bonds5

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

5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (PubChem CID 53075221) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
PubChem CID53075221
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
SMILESCc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1
InChIInChI=1S/C20H21N3O3S/c1-15-4-6-16(7-5-15)14-19-21-20(22-26-19)17-8-10-18(11-9-17)27(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3
InChIKeyBCSUWOLGZAQSRL-UHFFFAOYSA-N
XLogP3.42
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-methylphenyl)methyl]-3-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,2,4-oxadiazole
CID 53075347
1-[2-fluoro-5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-N,N-dimethylmethanamine
CID 166355612
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
5-(2,3-dihydro-1H-indol-6-ylmethyl)-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 166355554
5-[5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazol-3-yl]-1,3-benzoxazol-2-amine
CID 166355568
N-[4-[[3-(4-morpholin-4-ylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]acetamide
CID 53075358
3-(4-ethylphenyl)-5-[(4-piperidin-1-ylsulfonylphenoxy)methyl]-1,2,4-oxadiazole
CID 60597298
5-[(3-methylphenoxy)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 46329211
3-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167863879
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,2,4-oxadiazole
CID 167826836
5-(3-methylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole
CID 53075263
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 27862054

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole (CID 53075221) is 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is Cc1ccc(Cc2nc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)no2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
The InChIKey is BCSUWOLGZAQSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-15-4-6-16(7-5-15)14-19-21-20(22-26-19)17-8-10-18(11-9-17)27(24,25)23-12-2-3-13-23/h4-11H,2-3,12-14H2,1H3.
What are the key properties of 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole?
5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole has a molecular weight of 383.47 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 53075221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).