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

C20H16F2N4O3S — CID 50809749

IUPACN-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc2oc(SCc3noc(CCC(=O)Nc4ccc(F)cc4F)n3)nc2c1
InChIInChI=1S/C20H16F2N4O3S/c1-11-2-5-16-15(8-11)24-20(28-16)30-10-17-25-19(29-26-17)7-6-18(27)23-14-4-3-12(21)9-13(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,23,27)
InChIKeyYUYYCHKWTRPHRV-UHFFFAOYSA-N
MW430.44 g/mol
LogP4.66
Rot. Bonds7

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

N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (PubChem CID 50809749) has the molecular formula C20H16F2N4O3S and a molecular weight of 430.44 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
PubChem CID50809749
Molecular FormulaC20H16F2N4O3S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC NameN-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
SMILESCc1ccc2oc(SCc3noc(CCC(=O)Nc4ccc(F)cc4F)n3)nc2c1
InChIInChI=1S/C20H16F2N4O3S/c1-11-2-5-16-15(8-11)24-20(28-16)30-10-17-25-19(29-26-17)7-6-18(27)23-14-4-3-12(21)9-13(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,23,27)
InChIKeyYUYYCHKWTRPHRV-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-(3,5-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809706
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-(4-chloro-2-fluorophenyl)propanamide
CID 50810529
3-[3-(1,3-benzoxazol-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-(3-methylphenyl)propanamide
CID 71296596
N-(2-fluorophenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809949
N-(2,4-difluorophenyl)-3-[3-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809828
N-(2-fluoro-4-methylphenyl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86917581
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-(2,4-dimethylphenyl)-3-[3-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 50809871
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-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-(5-fluoro-2-methylphenyl)propanamide
CID 50810012

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The IUPAC name of N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide (CID 50809749) is N-(2,4-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-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The canonical SMILES for N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is Cc1ccc2oc(SCc3noc(CCC(=O)Nc4ccc(F)cc4F)n3)nc2c1.
What is the InChIKey of N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
The InChIKey is YUYYCHKWTRPHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O3S/c1-11-2-5-16-15(8-11)24-20(28-16)30-10-17-25-19(29-26-17)7-6-18(27)23-14-4-3-12(21)9-13(14)22/h2-5,8-9H,6-7,10H2,1H3,(H,23,27).
What are the key properties of N-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide?
N-(2,4-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-(2,4-difluorophenyl)-3-[3-[(5-methyl-1,3-benzoxazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propanamide is sourced from PubChem (CID 50809749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).