methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

C17H21N3O5S2 — CID 651063

IUPACmethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3
InChIKeyJZJYVUCMGGWJGU-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate

methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (PubChem CID 651063) has the molecular formula C17H21N3O5S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
PubChem CID651063
Molecular FormulaC17H21N3O5S2
Molecular Weight411.51 g/mol
Exact Mass411.09
IUPAC Namemethyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1
InChIInChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3
InChIKeyJZJYVUCMGGWJGU-UHFFFAOYSA-N
XLogP2.42
TPSA102.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate 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

1-(2-((5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl)acetyl)piperidine-4-carboxylic acid
CID 2436027
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
N,4-dimethyl-N-[[4-(1,3,4-oxadiazol-2-yl)phenyl]methyl]benzenesulfonamide
CID 2372906
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
(5-{4-[(Thiophen-2-ylmethyl)-sulfamoyl]-phenyl}-[1,3,4]oxadiazol-2-ylsulfanyl)-acetic acid methyl ester
CID 654710
2-Phenyl-5-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,3,4-oxadiazole
CID 656023

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate (CID 651063) is methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1.
What is the InChIKey of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
The InChIKey is JZJYVUCMGGWJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5S2/c1-12-7-9-20(10-8-12)27(22,23)14-5-3-13(4-6-14)16-18-19-17(25-16)26-11-15(21)24-2/h3-6,12H,7-11H2,1-2H3.
What are the key properties of methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate?
methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate has a molecular weight of 411.51 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 651063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).