N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C21H18F3N5O3 — CID 71185585

IUPACN-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ccc2oc(N(C)CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nc2c1
InChIInChI=1S/C21H18F3N5O3/c1-12-6-7-16-15(10-12)26-20(31-16)29(2)9-8-25-18(30)14-5-3-4-13(11-14)17-27-19(32-28-17)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,30)
InChIKeyLWYWRSCLSUHFBG-UHFFFAOYSA-N
MW445.40 g/mol
LogP4.07
Rot. Bonds6

About N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 71185585) has the molecular formula C21H18F3N5O3 and a molecular weight of 445.40 g/mol. Its IUPAC name is N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID71185585
Molecular FormulaC21H18F3N5O3
Molecular Weight445.40 g/mol
Exact Mass445.14
IUPAC NameN-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1ccc2oc(N(C)CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nc2c1
InChIInChI=1S/C21H18F3N5O3/c1-12-6-7-16-15(10-12)26-20(31-16)29(2)9-8-25-18(30)14-5-3-4-13(11-14)17-27-19(32-28-17)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,30)
InChIKeyLWYWRSCLSUHFBG-UHFFFAOYSA-N
XLogP4.07
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[methyl-[5-(5-methyl-2-pyridinyl)thiophen-2-yl]amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71185596
N-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71203810
N-[2-[2,3-dihydro-1,4-benzodioxin-5-yl(methyl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 71487385
N-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 53345129
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CID 67379157
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CID 144507683
N-[2-(dimethylamino)-2-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide;N,N-dimethyl-1-(4-phenyl-1,3-thiazol-2-yl)ethane-1,2-diamine;3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 158026151
3-methyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192835
3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[4-[4-(trifluoromethyl)phenyl]oxan-4-yl]methyl]benzamide
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N,3-dimethyl-N-[2-oxo-2-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]ethyl]benzenesulfonamide
CID 155192728
N-[2-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]triazol-4-yl]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 171355611
[4-[3-(dimethylamino)propyl]piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 44523934

Frequently Asked Questions

What is the IUPAC name of N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 71185585) is N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is Cc1ccc2oc(N(C)CCNC(=O)c3cccc(-c4noc(C(F)(F)F)n4)c3)nc2c1.
What is the InChIKey of N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is LWYWRSCLSUHFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O3/c1-12-6-7-16-15(10-12)26-20(31-16)29(2)9-8-25-18(30)14-5-3-4-13(11-14)17-27-19(32-28-17)21(22,23)24/h3-7,10-11H,8-9H2,1-2H3,(H,25,30).
What are the key properties of N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 445.40 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[methyl-(5-methyl-1,3-benzoxazol-2-yl)amino]ethyl]-3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 71185585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).