N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene

C28H36N4O4S — CID 143127199

IUPACN-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene
SMILESCC.CC(N)C1NN=C(c2cc(C(=O)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)O1.Cc1ccccc1
InChIInChI=1S/C19H22N4O4S.C7H8.C2H6/c1-12(20)18-21-22-19(27-18)15-9-14(17(24)13-7-5-4-6-8-13)10-16(11-15)23(2)28(3,25)26;1-7-5-3-2-4-6-7;1-2/h4-12,18,21H,20H2,1-3H3;2-6H,1H3;1-2H3
InChIKeyAFVHPUSQWRVVJT-UHFFFAOYSA-N
MW524.69 g/mol
LogP4.29
Rot. Bonds6

About N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene

N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene (PubChem CID 143127199) has the molecular formula C28H36N4O4S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene.

Molecular Properties

Compound NameN-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene
PubChem CID143127199
Molecular FormulaC28H36N4O4S
Molecular Weight524.69 g/mol
Exact Mass524.25
IUPAC NameN-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene
SMILESCC.CC(N)C1NN=C(c2cc(C(=O)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)O1.Cc1ccccc1
InChIInChI=1S/C19H22N4O4S.C7H8.C2H6/c1-12(20)18-21-22-19(27-18)15-9-14(17(24)13-7-5-4-6-8-13)10-16(11-15)23(2)28(3,25)26;1-7-5-3-2-4-6-7;1-2/h4-12,18,21H,20H2,1-3H3;2-6H,1H3;1-2H3
InChIKeyAFVHPUSQWRVVJT-UHFFFAOYSA-N
XLogP4.29
TPSA114.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.69
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

diphenylmethanone;ethane;toluene
CID 157406780
N-(2-benzoylphenyl)-N-methylmethanesulfonamide
CID 11130003
N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene
CID 143127141
ethane;[4-[4-[4-[4-(4-methylphenyl)phenyl]phenyl]phenyl]phenyl]-phenylmethanone
CID 159022602
N-[(2S)-3-methylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]benzamide
CID 100571722
3-[5-[1-amino-2-(3-methylphenyl)ethyl]furan-2-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 58990056
butane-2,3-diol;diphenylmethanone
CID 175235923
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
diphenylmethanone;ethane
CID 158014879
1-N-[(2R)-2-hydroxy-2-pyrrolidin-2-ylethyl]-5-[methyl(methylsulfonyl)amino]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide;toluene
CID 142896286
3-[3-[methyl(methylsulfonyl)amino]phenyl]-1,2-oxazole-5-carboxylic acid
CID 117477482
3-[3-[(2R)-2-amino-1-phenylpropan-2-yl]-1,2,4-oxadiazol-5-yl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 11613697

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene?
The IUPAC name of N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene (CID 143127199) is N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene.
What is the SMILES notation for N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene?
The canonical SMILES for N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene is CC.CC(N)C1NN=C(c2cc(C(=O)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)O1.Cc1ccccc1.
What is the InChIKey of N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene?
The InChIKey is AFVHPUSQWRVVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S.C7H8.C2H6/c1-12(20)18-21-22-19(27-18)15-9-14(17(24)13-7-5-4-6-8-13)10-16(11-15)23(2)28(3,25)26;1-7-5-3-2-4-6-7;1-2/h4-12,18,21H,20H2,1-3H3;2-6H,1H3;1-2H3.
What are the key properties of N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene?
N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene has a molecular weight of 524.69 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene is sourced from PubChem (CID 143127199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).