N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

C16H16N4O3S2 — CID 1432749

IUPACN-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCc3cccnc3)o2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-2-25(21,22)20-14-7-5-13(6-8-14)15-18-19-16(23-15)24-11-12-4-3-9-17-10-12/h3-10,20H,2,11H2,1H3
InChIKeyGHJLNMKIGXIXFT-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.19
Rot. Bonds7

About N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide

N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (PubChem CID 1432749) has the molecular formula C16H16N4O3S2 and a molecular weight of 376.46 g/mol. Its IUPAC name is N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
PubChem CID1432749
Molecular FormulaC16H16N4O3S2
Molecular Weight376.46 g/mol
Exact Mass376.07
IUPAC NameN-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(-c2nnc(SCc3cccnc3)o2)cc1
InChIInChI=1S/C16H16N4O3S2/c1-2-25(21,22)20-14-7-5-13(6-8-14)15-18-19-16(23-15)24-11-12-4-3-9-17-10-12/h3-10,20H,2,11H2,1H3
InChIKeyGHJLNMKIGXIXFT-UHFFFAOYSA-N
XLogP3.19
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[5-[(4-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide
CID 1432675
methyl 2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 647980
N-[4-(5-benzylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 1150484
2-(3-methylphenyl)-5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazole
CID 861640
N-[4-[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
CID 1432814
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]-5-pyridin-3-yl-1,3,4-oxadiazole
CID 39530703
N-[4-(ethylsulfonylamino)phenyl]-2-(pyridin-3-ylmethylsulfanyl)acetamide
CID 55981281
N-[3-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]phenyl]propanamide
CID 43811926
2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 3201443
methyl 2-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201436
2-benzylsulfanyl-5-(4-iodophenyl)-1,3,4-oxadiazole
CID 19060735
ethyl 4-[[2-[[5-[4-(ethylsulfonylamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 3201439

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The IUPAC name of N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide (CID 1432749) is N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(-c2nnc(SCc3cccnc3)o2)cc1.
What is the InChIKey of N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
The InChIKey is GHJLNMKIGXIXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S2/c1-2-25(21,22)20-14-7-5-13(6-8-14)15-18-19-16(23-15)24-11-12-4-3-9-17-10-12/h3-10,20H,2,11H2,1H3.
What are the key properties of N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide?
N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide has a molecular weight of 376.46 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(pyridin-3-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]ethanesulfonamide is sourced from PubChem (CID 1432749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).