N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C22H21FN6O2S — CID 50809830

IUPACN-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1cccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)n[nH]2)c1
InChIInChI=1S/C22H21FN6O2S/c1-13-4-3-5-15(10-13)21-26-22(28-27-21)32-12-18-25-20(31-29-18)9-8-19(30)24-17-11-16(23)7-6-14(17)2/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,30)(H,26,27,28)
InChIKeyXSVGIYDKCPESOU-UHFFFAOYSA-N
MW452.52 g/mol
LogP4.47
Rot. Bonds8

About N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809830) has the molecular formula C22H21FN6O2S and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50809830
Molecular FormulaC22H21FN6O2S
Molecular Weight452.52 g/mol
Exact Mass452.14
IUPAC NameN-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1cccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)n[nH]2)c1
InChIInChI=1S/C22H21FN6O2S/c1-13-4-3-5-15(10-13)21-26-22(28-27-21)32-12-18-25-20(31-29-18)9-8-19(30)24-17-11-16(23)7-6-14(17)2/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,30)(H,26,27,28)
InChIKeyXSVGIYDKCPESOU-UHFFFAOYSA-N
XLogP4.47
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809724
N-(5-fluoro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812019
3-[3-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide
CID 50810012
N-(2,6-difluorophenyl)-3-[3-[[5-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811765
N-(2,3-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809708
N-(4-fluorophenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50810023
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809833
N-(2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50812174
N-(3-chloro-2-methylphenyl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809968
N-(4-chloro-2-methylphenyl)-3-[3-[(5-pyridin-3-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50811922
3-[3-[[5-(furan-2-yl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 46366803
N-(9H-fluoren-2-yl)-3-[3-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809722

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50809830) is N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1cccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)ccc4C)n3)n[nH]2)c1.
What is the InChIKey of N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is XSVGIYDKCPESOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2S/c1-13-4-3-5-15(10-13)21-26-22(28-27-21)32-12-18-25-20(31-29-18)9-8-19(30)24-17-11-16(23)7-6-14(17)2/h3-7,10-11H,8-9,12H2,1-2H3,(H,24,30)(H,26,27,28).
What are the key properties of N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 452.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-2-methylphenyl)-3-[3-[[5-(3-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).