4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide

C23H26N4O4S2 — CID 3177844

IUPAC4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4CCCC(C)C4)o3)cc2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-16-5-11-20(12-6-16)33(29,30)26-19-9-7-18(8-10-19)22-24-25-23(31-22)32-15-21(28)27-13-3-4-17(2)14-27/h5-12,17,26H,3-4,13-15H2,1-2H3
InChIKeyHGVJJZYCXMZASK-UHFFFAOYSA-N
MW486.62 g/mol
LogP4.20
Rot. Bonds7

About 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide

4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 3177844) has the molecular formula C23H26N4O4S2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
PubChem CID3177844
Molecular FormulaC23H26N4O4S2
Molecular Weight486.62 g/mol
Exact Mass486.14
IUPAC Name4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4CCCC(C)C4)o3)cc2)cc1
InChIInChI=1S/C23H26N4O4S2/c1-16-5-11-20(12-6-16)33(29,30)26-19-9-7-18(8-10-19)22-24-25-23(31-22)32-15-21(28)27-13-3-4-17(2)14-27/h5-12,17,26H,3-4,13-15H2,1-2H3
InChIKeyHGVJJZYCXMZASK-UHFFFAOYSA-N
XLogP4.20
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 54.20
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]-4-methylbenzenesulfonamide
CID 1150514
N-[4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide
CID 1432113
1-[(3R)-3-methylpiperidin-1-yl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 92641078
2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 654962
N-[4-[5-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]-4-methylbenzenesulfonamide
CID 1150517
1-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 112762855
N-[4-[5-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432839
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 862303
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
N-[4-[5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 3201508

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide (CID 3177844) is 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3nnc(SCC(=O)N4CCCC(C)C4)o3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is HGVJJZYCXMZASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S2/c1-16-5-11-20(12-6-16)33(29,30)26-19-9-7-18(8-10-19)22-24-25-23(31-22)32-15-21(28)27-13-3-4-17(2)14-27/h5-12,17,26H,3-4,13-15H2,1-2H3.
What are the key properties of 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide?
4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 486.62 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[5-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 3177844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).