2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

C20H22N4O3S2 — CID 645586

IUPAC2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1
InChIInChI=1S/C20H22N4O3S2/c1-15-8-11-24(12-9-15)29(25,26)18-6-4-17(5-7-18)19-22-23-20(27-19)28-14-16-3-2-10-21-13-16/h2-7,10,13,15H,8-9,11-12,14H2,1H3
InChIKeyMMCPYKXPJBWFEA-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.84
Rot. Bonds6

About 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole

2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (PubChem CID 645586) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
PubChem CID645586
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
SMILESCC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1
InChIInChI=1S/C20H22N4O3S2/c1-15-8-11-24(12-9-15)29(25,26)18-6-4-17(5-7-18)19-22-23-20(27-19)28-14-16-3-2-10-21-13-16/h2-7,10,13,15H,8-9,11-12,14H2,1H3
InChIKeyMMCPYKXPJBWFEA-UHFFFAOYSA-N
XLogP3.84
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

Methyl 4-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoate
CID 888648
Methyl 3-({[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}methyl)benzoate
CID 6539735
4-(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 153526883
4-(5-Pyridin-3-yl-1,3,4-oxadiazol-2-yl)benzenesulfonamide
CID 153526884
3-{[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}pyridine
CID 861609
2-(4-Fluorophenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 859938
2-[[5-(3-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2086728
3-[(5-Pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-1-benzothiophene 1,1-dioxide
CID 3312427
4-((4-methylpiperidin-1-yl)sulfonyl)-N-(5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl)benzamide
CID 4319200
3-{5-[(1,1-Dioxido-1-benzothiophen-3-yl)sulfanyl]-1,3,4-oxadiazol-2-yl}pyridine
CID 16484765
2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl N-(pyridin-3-ylmethyl)carbamodithioate
CID 127029031
{[3-(5-(3-Pyridyl)-1,3,4-oxadiazol-2-yl)phenyl]sulfonyl}piperidine
CID 1117979

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole (CID 645586) is 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is CC1CCN(S(=O)(=O)c2ccc(-c3nnc(SCc4cccnc4)o3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is MMCPYKXPJBWFEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-15-8-11-24(12-9-15)29(25,26)18-6-4-17(5-7-18)19-22-23-20(27-19)28-14-16-3-2-10-21-13-16/h2-7,10,13,15H,8-9,11-12,14H2,1H3.
What are the key properties of 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole?
2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 430.56 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 645586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).