N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide

C24H28N4O4S2 — CID 1150514

IUPACN-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)o3)cc2)cc1
InChIInChI=1S/C24H28N4O4S2/c1-16-7-13-21(14-8-16)34(30,31)27-20-11-9-19(10-12-20)23-25-26-24(32-23)33-15-22(29)28-17(2)5-4-6-18(28)3/h7-14,17-18,27H,4-6,15H2,1-3H3/t17-,18-/m1/s1
InChIKeyHKGDUTDDQUZZDT-QZTJIDSGSA-N
MW500.65 g/mol
LogP4.73
Rot. Bonds7

About N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide

N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 1150514) has the molecular formula C24H28N4O4S2 and a molecular weight of 500.65 g/mol. Its IUPAC name is N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID1150514
Molecular FormulaC24H28N4O4S2
Molecular Weight500.65 g/mol
Exact Mass500.16
IUPAC NameN-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)o3)cc2)cc1
InChIInChI=1S/C24H28N4O4S2/c1-16-7-13-21(14-8-16)34(30,31)27-20-11-9-19(10-12-20)23-25-26-24(32-23)33-15-22(29)28-17(2)5-4-6-18(28)3/h7-14,17-18,27H,4-6,15H2,1-3H3/t17-,18-/m1/s1
InChIKeyHKGDUTDDQUZZDT-QZTJIDSGSA-N
XLogP4.73
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.65
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 3177844
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152171
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-piperidin-1-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 1152174
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859563
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 859562
2-[[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3171542
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
N-[4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 1432113
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 7458019

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide (CID 1150514) is N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4[C@H](C)CCC[C@H]4C)o3)cc2)cc1.
What is the InChIKey of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is HKGDUTDDQUZZDT-QZTJIDSGSA-N. The full InChI is InChI=1S/C24H28N4O4S2/c1-16-7-13-21(14-8-16)34(30,31)27-20-11-9-19(10-12-20)23-25-26-24(32-23)33-15-22(29)28-17(2)5-4-6-18(28)3/h7-14,17-18,27H,4-6,15H2,1-3H3/t17-,18-/m1/s1.
What are the key properties of N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide?
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 500.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 1150514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).