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

C21H18F2N6O2S — CID 50809833

IUPACN-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1
InChIInChI=1S/C21H18F2N6O2S/c1-12-2-4-13(5-3-12)20-26-21(28-27-20)32-11-17-25-19(31-29-17)7-6-18(30)24-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11H2,1H3,(H,24,30)(H,26,27,28)
InChIKeyOVSHDAIJXCBDPD-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.30
Rot. Bonds8

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

N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809833) has the molecular formula C21H18F2N6O2S and a molecular weight of 456.48 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50809833
Molecular FormulaC21H18F2N6O2S
Molecular Weight456.48 g/mol
Exact Mass456.12
IUPAC NameN-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1
InChIInChI=1S/C21H18F2N6O2S/c1-12-2-4-13(5-3-12)20-26-21(28-27-20)32-11-17-25-19(31-29-17)7-6-18(30)24-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11H2,1H3,(H,24,30)(H,26,27,28)
InChIKeyOVSHDAIJXCBDPD-UHFFFAOYSA-N
XLogP4.30
TPSA109.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-(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
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-(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-(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
N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809706
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
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-(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
3-[3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366792
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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of 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) is N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc(-c2nc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)n[nH]2)cc1.
What is the InChIKey of N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is OVSHDAIJXCBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2S/c1-12-2-4-13(5-3-12)20-26-21(28-27-20)32-11-17-25-19(31-29-17)7-6-18(30)24-16-9-14(22)8-15(23)10-16/h2-5,8-10H,6-7,11H2,1H3,(H,24,30)(H,26,27,28).
What are the key properties of N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 456.48 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-[3-[[5-(4-methylphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).