2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

C18H17Cl2N3O3S2 — CID 121117302

IUPAC2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESCc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccsc4)o3)C2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S2/c1-11-7-16(15(20)8-14(11)19)28(24,25)23-5-2-3-12(9-23)17-21-22-18(26-17)13-4-6-27-10-13/h4,6-8,10,12H,2-3,5,9H2,1H3
InChIKeyNPPNFXOOWUTKBZ-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.98
Rot. Bonds4

About 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole

2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (PubChem CID 121117302) has the molecular formula C18H17Cl2N3O3S2 and a molecular weight of 458.39 g/mol. Its IUPAC name is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
PubChem CID121117302
Molecular FormulaC18H17Cl2N3O3S2
Molecular Weight458.39 g/mol
Exact Mass457.01
IUPAC Name2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole
SMILESCc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccsc4)o3)C2)c(Cl)cc1Cl
InChIInChI=1S/C18H17Cl2N3O3S2/c1-11-7-16(15(20)8-14(11)19)28(24,25)23-5-2-3-12(9-23)17-21-22-18(26-17)13-4-6-27-10-13/h4,6-8,10,12H,2-3,5,9H2,1H3
InChIKeyNPPNFXOOWUTKBZ-UHFFFAOYSA-N
XLogP4.98
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole (CID 121117302) is 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is Cc1cc(S(=O)(=O)N2CCCC(c3nnc(-c4ccsc4)o3)C2)c(Cl)cc1Cl.
What is the InChIKey of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
The InChIKey is NPPNFXOOWUTKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3S2/c1-11-7-16(15(20)8-14(11)19)28(24,25)23-5-2-3-12(9-23)17-21-22-18(26-17)13-4-6-27-10-13/h4,6-8,10,12H,2-3,5,9H2,1H3.
What are the key properties of 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole?
2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole has a molecular weight of 458.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4-dichloro-5-methylphenyl)sulfonylpiperidin-3-yl]-5-thiophen-3-yl-1,3,4-oxadiazole is sourced from PubChem (CID 121117302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).