2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane

C41H47N7O6 — CID 159015445

IUPAC2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane
SMILESC.CC(C)(Oc1ccc(-c2noc(C(C)(C)NC(=O)C(C#N)C3CC3)n2)cc1)C(N)=O.Cc1ccc(COc2ccc(-c3noc(C4CC4)n3)cc2)cc1
InChIInChI=1S/C21H25N5O4.C19H18N2O2.CH4/c1-20(2,25-17(27)15(11-22)12-5-6-12)19-24-16(26-30-19)13-7-9-14(10-8-13)29-21(3,4)18(23)28;1-13-2-4-14(5-3-13)12-22-17-10-8-15(9-11-17)18-20-19(23-21-18)16-6-7-16;/h7-10,12,15H,5-6H2,1-4H3,(H2,23,28)(H,25,27);2-5,8-11,16H,6-7,12H2,1H3;1H4
InChIKeyJTAKXGMRHVFWDT-UHFFFAOYSA-N
MW733.87 g/mol
LogP7.42
Rot. Bonds13

About 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane

2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane (PubChem CID 159015445) has the molecular formula C41H47N7O6 and a molecular weight of 733.87 g/mol. Its IUPAC name is 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane.

Molecular Properties

Compound Name2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane
PubChem CID159015445
Molecular FormulaC41H47N7O6
Molecular Weight733.87 g/mol
Exact Mass733.36
IUPAC Name2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane
SMILESC.CC(C)(Oc1ccc(-c2noc(C(C)(C)NC(=O)C(C#N)C3CC3)n2)cc1)C(N)=O.Cc1ccc(COc2ccc(-c3noc(C4CC4)n3)cc2)cc1
InChIInChI=1S/C21H25N5O4.C19H18N2O2.CH4/c1-20(2,25-17(27)15(11-22)12-5-6-12)19-24-16(26-30-19)13-7-9-14(10-8-13)29-21(3,4)18(23)28;1-13-2-4-14(5-3-13)12-22-17-10-8-15(9-11-17)18-20-19(23-21-18)16-6-7-16;/h7-10,12,15H,5-6H2,1-4H3,(H2,23,28)(H,25,27);2-5,8-11,16H,6-7,12H2,1H3;1H4
InChIKeyJTAKXGMRHVFWDT-UHFFFAOYSA-N
XLogP7.42
TPSA192.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500733.87
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane with MolForge

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Related Compounds

5-cyclopropyl-3-[4-[(4-fluorophenyl)methoxy]phenyl]-1,2,4-oxadiazole
CID 42851402
2-[4-[2-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 59643450
ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
(4-ethoxyphenyl)-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 53051394
1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 812457
[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclohexyl]methanamine
CID 56770489
5-[(2S,4S)-2-methylpiperidin-4-yl]-3-[4-(phenoxymethyl)phenyl]-1,2,4-oxadiazole
CID 120839428
tert-butyl N-[2-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 122581775
4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 50754879
(E)-2-[[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-3-fluoroprop-2-en-1-amine;hydrochloride
CID 162314553
[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(4-methylphenyl)methanone
CID 3590042
(2S,3S)-1-(diaminomethylidene)-2-[3-[3-methyl-4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ium-3-ol chloride
CID 158892656

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane?
The IUPAC name of 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane (CID 159015445) is 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane.
What is the SMILES notation for 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane?
The canonical SMILES for 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane is C.CC(C)(Oc1ccc(-c2noc(C(C)(C)NC(=O)C(C#N)C3CC3)n2)cc1)C(N)=O.Cc1ccc(COc2ccc(-c3noc(C4CC4)n3)cc2)cc1.
What is the InChIKey of 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane?
The InChIKey is JTAKXGMRHVFWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4.C19H18N2O2.CH4/c1-20(2,25-17(27)15(11-22)12-5-6-12)19-24-16(26-30-19)13-7-9-14(10-8-13)29-21(3,4)18(23)28;1-13-2-4-14(5-3-13)12-22-17-10-8-15(9-11-17)18-20-19(23-21-18)16-6-7-16;/h7-10,12,15H,5-6H2,1-4H3,(H2,23,28)(H,25,27);2-5,8-11,16H,6-7,12H2,1H3;1H4.
What are the key properties of 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane?
2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane has a molecular weight of 733.87 g/mol, XLogP of 7.42, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[2-[(2-cyano-2-cyclopropylacetyl)amino]propan-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]-2-methylpropanamide;5-cyclopropyl-3-[4-[(4-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazole;methane is sourced from PubChem (CID 159015445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).