N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene

C26H31N5O3S — CID 143127141

IUPACN-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene
SMILESCC(N)c1nnc(-c2cc(-c3ccccc3CN)cc(N(C)S(C)(=O)=O)c2)o1.Cc1ccccc1
InChIInChI=1S/C19H23N5O3S.C7H8/c1-12(21)18-22-23-19(27-18)15-8-14(17-7-5-4-6-13(17)11-20)9-16(10-15)24(2)28(3,25)26;1-7-5-3-2-4-6-7/h4-10,12H,11,20-21H2,1-3H3;2-6H,1H3
InChIKeyMEMPTYCNRQRMCL-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.27
Rot. Bonds6

About N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene

N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene (PubChem CID 143127141) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene.

Molecular Properties

Compound NameN-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene
PubChem CID143127141
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene
SMILESCC(N)c1nnc(-c2cc(-c3ccccc3CN)cc(N(C)S(C)(=O)=O)c2)o1.Cc1ccccc1
InChIInChI=1S/C19H23N5O3S.C7H8/c1-12(21)18-22-23-19(27-18)15-8-14(17-7-5-4-6-13(17)11-20)9-16(10-15)24(2)28(3,25)26;1-7-5-3-2-4-6-7/h4-10,12H,11,20-21H2,1-3H3;2-6H,1H3
InChIKeyMEMPTYCNRQRMCL-UHFFFAOYSA-N
XLogP4.27
TPSA128.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)phenyl]-N-methylmethanesulfonamide
CID 11720080
2-[3-[5-[(1S)-1-aminoethyl]-1,3,4-oxadiazol-2-yl]-5-[[(2,2,2-trifluoro-1-phenylethyl)amino]methyl]phenyl]benzonitrile;toluene
CID 143127111
(1S)-1-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046774
N-[4-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-6-[2-methoxyethyl-[(2-methylcyclopropyl)methyl]amino]-2-pyridinyl]-N-methylmethanesulfonamide
CID 59028331
(1R)-N-methyl-N-[(2-methylphenyl)methyl]-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 9450761
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 55035052
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-phenylmethanesulfonamide
CID 126507243
N-[3-[2-(1-aminoethyl)-2,3-dihydro-1,3,4-oxadiazol-5-yl]-5-benzoylphenyl]-N-methylmethanesulfonamide;ethane;toluene
CID 143127199
(1R)-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 42046788
1-[5-(4-methyl-3-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62071475
3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)benzoic acid;ethane;5-methylcyclohexa-1,3-diene
CID 143127140
[(2R)-2-[5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]phenyl]-1,3,4-oxadiazol-2-yl]-1-phenylpropan-2-yl]azanium
CID 23647397

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene?
The IUPAC name of N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene (CID 143127141) is N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene.
What is the SMILES notation for N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene?
The canonical SMILES for N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene is CC(N)c1nnc(-c2cc(-c3ccccc3CN)cc(N(C)S(C)(=O)=O)c2)o1.Cc1ccccc1.
What is the InChIKey of N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene?
The InChIKey is MEMPTYCNRQRMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S.C7H8/c1-12(21)18-22-23-19(27-18)15-8-14(17-7-5-4-6-13(17)11-20)9-16(10-15)24(2)28(3,25)26;1-7-5-3-2-4-6-7/h4-10,12H,11,20-21H2,1-3H3;2-6H,1H3.
What are the key properties of N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene?
N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene has a molecular weight of 493.63 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]-5-[2-(aminomethyl)phenyl]phenyl]-N-methylmethanesulfonamide;toluene is sourced from PubChem (CID 143127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).