N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide

C21H17F2N5O3S — CID 142032067

IUPACN-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
SMILESCNc1nc(C)sc1-c1nc(-c2cc(NC(=O)c3cccc(OC)c3)c(F)cc2F)no1
InChIInChI=1S/C21H17F2N5O3S/c1-10-25-19(24-2)17(32-10)21-27-18(28-31-21)13-8-16(15(23)9-14(13)22)26-20(29)11-5-4-6-12(7-11)30-3/h4-9,24H,1-3H3,(H,26,29)
InChIKeyYYMZFAOYBOLVDJ-UHFFFAOYSA-N
MW457.46 g/mol
LogP4.75
Rot. Bonds6

About N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide

N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide (PubChem CID 142032067) has the molecular formula C21H17F2N5O3S and a molecular weight of 457.46 g/mol. Its IUPAC name is N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
PubChem CID142032067
Molecular FormulaC21H17F2N5O3S
Molecular Weight457.46 g/mol
Exact Mass457.10
IUPAC NameN-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide
SMILESCNc1nc(C)sc1-c1nc(-c2cc(NC(=O)c3cccc(OC)c3)c(F)cc2F)no1
InChIInChI=1S/C21H17F2N5O3S/c1-10-25-19(24-2)17(32-10)21-27-18(28-31-21)13-8-16(15(23)9-14(13)22)26-20(29)11-5-4-6-12(7-11)30-3/h4-9,24H,1-3H3,(H,26,29)
InChIKeyYYMZFAOYBOLVDJ-UHFFFAOYSA-N
XLogP4.75
TPSA102.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-[5-[4-amino-2-(3-methylbutylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358693
N-[5-[5-[4-amino-2-(2-pyridin-4-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358646
N-[5-[5-[4-amino-2-(pyridin-3-ylmethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 22994040
N-[5-[5-[4-amino-2-(2-pyrrolidin-1-ylethylcarbamoylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358664
N-[5-[5-[4-amino-2-[[4-(dimethylamino)phenyl]methylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358686
3-methoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]benzamide
CID 90607600
3-methoxy-N-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]thiophen-3-yl]benzamide
CID 53163713
N-[5-[5-[4-amino-2-[3-(2-methylpiperidin-1-yl)propylcarbamoylamino]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 21358666
N-[5-[5-[(E)-2-amino-1-[1-[1-(heptylamino)ethenylamino]ethenylsulfanyl]prop-1-enyl]-1,2,4-oxadiazol-3-yl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 142032210
N-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-3-methoxybenzamide
CID 4972451
N-[5-[(E)-N-[1-(4-amino-2-methyl-1,3-thiazol-5-yl)ethenoxy]-C-methylcarbonimidoyl]-2,4-difluorophenyl]-3-methoxybenzamide
CID 142032031
[[4-amino-5-[3-[2,4-difluoro-5-(methylamino)phenyl]-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]carbamoylamino]methanesulfinic acid;3-methoxybenzaldehyde
CID 142032175

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The IUPAC name of N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide (CID 142032067) is N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide is CNc1nc(C)sc1-c1nc(-c2cc(NC(=O)c3cccc(OC)c3)c(F)cc2F)no1.
What is the InChIKey of N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
The InChIKey is YYMZFAOYBOLVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3S/c1-10-25-19(24-2)17(32-10)21-27-18(28-31-21)13-8-16(15(23)9-14(13)22)26-20(29)11-5-4-6-12(7-11)30-3/h4-9,24H,1-3H3,(H,26,29).
What are the key properties of N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide?
N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide has a molecular weight of 457.46 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-5-[5-[2-methyl-4-(methylamino)-1,3-thiazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]-3-methoxybenzamide is sourced from PubChem (CID 142032067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).