N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

C20H16F2N4O3S — CID 50809706

IUPACN-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc2oc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)nc2c1
InChIInChI=1S/C20H16F2N4O3S/c1-11-2-3-16-15(6-11)24-20(28-16)30-10-17-25-19(29-26-17)5-4-18(27)23-14-8-12(21)7-13(22)9-14/h2-3,6-9H,4-5,10H2,1H3,(H,23,27)
InChIKeyIEONIVRWQJLITR-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.66
Rot. Bonds7

About N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide

N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809706) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50809706
Molecular FormulaC20H16F2N4O3S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc2oc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)nc2c1
InChIInChI=1S/C20H16F2N4O3S/c1-11-2-3-16-15(6-11)24-20(28-16)30-10-17-25-19(29-26-17)5-4-18(27)23-14-8-12(21)7-13(22)9-14/h2-3,6-9H,4-5,10H2,1H3,(H,23,27)
InChIKeyIEONIVRWQJLITR-UHFFFAOYSA-N
XLogP4.66
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809749
N-(4-chloro-2-methylphenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587116
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
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
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-bromo-3-methylphenyl)propanamide
CID 50810405
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 46366787
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
N-(3,5-dimethylphenyl)-3-[3-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 71296643
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(1,3-thiazol-2-yl)propanamide
CID 50810467
N-(2,5-dimethylphenyl)-3-[3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 22587108
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809949
3-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)propanamide
CID 71296603

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50809706) is N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.
What is the SMILES notation for N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc2oc(SCc3noc(CCC(=O)Nc4cc(F)cc(F)c4)n3)nc2c1.
What is the InChIKey of N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is IEONIVRWQJLITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c1-11-2-3-16-15(6-11)24-20(28-16)30-10-17-25-19(29-26-17)5-4-18(27)23-14-8-12(21)7-13(22)9-14/h2-3,6-9H,4-5,10H2,1H3,(H,23,27).
What are the key properties of N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide has a molecular weight of 430.44 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).