2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole

C20H27ClN4O3S — CID 124955056

IUPAC2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C20H27ClN4O3S/c1-29(26,27)25-10-3-2-7-18(25)20-23-22-19(28-20)16-8-11-24(12-9-16)14-15-5-4-6-17(21)13-15/h4-6,13,16,18H,2-3,7-12,14H2,1H3/t18-/m0/s1
InChIKeyFGZKKFMPFFXFIT-SFHVURJKSA-N
MW438.98 g/mol
LogP3.59
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole

2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (PubChem CID 124955056) has the molecular formula C20H27ClN4O3S and a molecular weight of 438.98 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
PubChem CID124955056
Molecular FormulaC20H27ClN4O3S
Molecular Weight438.98 g/mol
Exact Mass438.15
IUPAC Name2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
SMILESCS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)o1
InChIInChI=1S/C20H27ClN4O3S/c1-29(26,27)25-10-3-2-7-18(25)20-23-22-19(28-20)16-8-11-24(12-9-16)14-15-5-4-6-17(21)13-15/h4-6,13,16,18H,2-3,7-12,14H2,1H3/t18-/m0/s1
InChIKeyFGZKKFMPFFXFIT-SFHVURJKSA-N
XLogP3.59
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(2-methylphenyl)methyl]piperidin-4-yl]-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 125020048
2-[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]-5-(1-methylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 110247251
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 92568358
2-(1-ethylsulfonylpiperidin-2-yl)-5-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-1,3,4-oxadiazole
CID 110247239
2-cyclobutyl-5-[1-(3-methylphenyl)sulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 136542510
2-methyl-5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole
CID 95841554
2-cyclobutyl-5-(1-ethylsulfonylpiperidin-2-yl)-1,3,4-oxadiazole
CID 128991904
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
[4-[5-[(2R)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(4-methylthiophen-2-yl)methanone
CID 95805436
1-[(2R)-2-[5-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 125017606
1-[(3-chlorophenyl)methyl]pyrrolidine;ethane;methanol
CID 145435843
2-[1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]-5-methyl-1,3-benzoxazole
CID 75131872

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole (CID 124955056) is 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is CS(=O)(=O)N1CCCC[C@H]1c1nnc(C2CCN(Cc3cccc(Cl)c3)CC2)o1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
The InChIKey is FGZKKFMPFFXFIT-SFHVURJKSA-N. The full InChI is InChI=1S/C20H27ClN4O3S/c1-29(26,27)25-10-3-2-7-18(25)20-23-22-19(28-20)16-8-11-24(12-9-16)14-15-5-4-6-17(21)13-15/h4-6,13,16,18H,2-3,7-12,14H2,1H3/t18-/m0/s1.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole?
2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole has a molecular weight of 438.98 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-5-[(2S)-1-methylsulfonylpiperidin-2-yl]-1,3,4-oxadiazole is sourced from PubChem (CID 124955056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).