N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

C26H29N5O3S — CID 91447465

IUPACN-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCC(N)(Cc1ccccc1)c1nnc(-c2cc(Cc3ccccc3CN)cc(NS(C)(=O)=O)c2)o1
InChIInChI=1S/C26H29N5O3S/c1-26(28,16-18-8-4-3-5-9-18)25-30-29-24(34-25)22-13-19(14-23(15-22)31-35(2,32)33)12-20-10-6-7-11-21(20)17-27/h3-11,13-15,31H,12,16-17,27-28H2,1-2H3
InChIKeyCGJNSDDNLGCRMC-UHFFFAOYSA-N
MW491.62 g/mol
LogP3.57
Rot. Bonds9

About N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide

N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 91447465) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
PubChem CID91447465
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC NameN-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide
SMILESCC(N)(Cc1ccccc1)c1nnc(-c2cc(Cc3ccccc3CN)cc(NS(C)(=O)=O)c2)o1
InChIInChI=1S/C26H29N5O3S/c1-26(28,16-18-8-4-3-5-9-18)25-30-29-24(34-25)22-13-19(14-23(15-22)31-35(2,32)33)12-20-10-6-7-11-21(20)17-27/h3-11,13-15,31H,12,16-17,27-28H2,1-2H3
InChIKeyCGJNSDDNLGCRMC-UHFFFAOYSA-N
XLogP3.57
TPSA137.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide (CID 91447465) is N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is CC(N)(Cc1ccccc1)c1nnc(-c2cc(Cc3ccccc3CN)cc(NS(C)(=O)=O)c2)o1.
What is the InChIKey of N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
The InChIKey is CGJNSDDNLGCRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-26(28,16-18-8-4-3-5-9-18)25-30-29-24(34-25)22-13-19(14-23(15-22)31-35(2,32)33)12-20-10-6-7-11-21(20)17-27/h3-11,13-15,31H,12,16-17,27-28H2,1-2H3.
What are the key properties of N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide?
N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 491.62 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(aminomethyl)phenyl]methyl]-5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 91447465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).