N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide

C20H17FN4O3S2 — CID 53126972

IUPACN-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccc(F)cc4)n3)c2)cs1
InChIInChI=1S/C20H17FN4O3S2/c1-2-19-23-17(12-29-19)13-4-3-5-14(10-13)20-24-18(28-25-20)11-22-30(26,27)16-8-6-15(21)7-9-16/h3-10,12,22H,2,11H2,1H3
InChIKeyVDGUYZHFXMNLJH-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.04
Rot. Bonds7

About N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide

N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 53126972) has the molecular formula C20H17FN4O3S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID53126972
Molecular FormulaC20H17FN4O3S2
Molecular Weight444.51 g/mol
Exact Mass444.07
IUPAC NameN-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccc(F)cc4)n3)c2)cs1
InChIInChI=1S/C20H17FN4O3S2/c1-2-19-23-17(12-29-19)13-4-3-5-14(10-13)20-24-18(28-25-20)11-22-30(26,27)16-8-6-15(21)7-9-16/h3-10,12,22H,2,11H2,1H3
InChIKeyVDGUYZHFXMNLJH-UHFFFAOYSA-N
XLogP4.04
TPSA97.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-fluoro-N-[[3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzenesulfonamide
CID 53138425
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methylbenzenesulfonamide
CID 110293556
N-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide
CID 17101469
4-ethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322575
N-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 110293562
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-methoxybenzenesulfonamide
CID 99184418
4-fluoro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 54773764
4-fluoro-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzenesulfonamide
CID 110324188
N-[[3-[4-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 53112540
4-fluoro-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzenesulfonamide
CID 4895698
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-fluoro-4-methoxybenzenesulfonamide
CID 66485519
3-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
CID 110322586

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide (CID 53126972) is N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide is CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccc(F)cc4)n3)c2)cs1.
What is the InChIKey of N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is VDGUYZHFXMNLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S2/c1-2-19-23-17(12-29-19)13-4-3-5-14(10-13)20-24-18(28-25-20)11-22-30(26,27)16-8-6-15(21)7-9-16/h3-10,12,22H,2,11H2,1H3.
What are the key properties of N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide?
N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 444.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(2-ethyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 53126972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).