N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine

C25H27N3O4S — CID 21108916

IUPACN,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc(CS(=O)(=O)Cc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C25H27N3O4S/c1-28(2)14-5-15-31-23-12-10-21(11-13-23)25-27-26-24(32-25)18-33(29,30)17-19-8-9-20-6-3-4-7-22(20)16-19/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3
InChIKeyMSVXUJTUCNPLGR-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.34
Rot. Bonds10

About N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine

N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine (PubChem CID 21108916) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
PubChem CID21108916
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC NameN,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2nnc(CS(=O)(=O)Cc3ccc4ccccc4c3)o2)cc1
InChIInChI=1S/C25H27N3O4S/c1-28(2)14-5-15-31-23-12-10-21(11-13-23)25-27-26-24(32-25)18-33(29,30)17-19-8-9-20-6-3-4-7-22(20)16-19/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3
InChIKeyMSVXUJTUCNPLGR-UHFFFAOYSA-N
XLogP4.34
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenol
CID 135971504
N,N-dimethyl-3-[4-[5-(7-phenylheptyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine
CID 21108907
1-[5-[4-[3-(dimethylamino)propoxy]phenyl]-1,3,4-oxadiazol-2-yl]-4-phenoxybutan-2-ol
CID 21108518
N,N-dimethyl-4-naphthalen-2-yloxybutan-1-amine
CID 59083731
N-[3-(dimethylamino)propyl]-4-[5-(2-phenoxyethoxysulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108971
N-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-N-methyl-2-(4-methylphenoxy)ethanamine
CID 34722034
2-[[4-(difluoromethyl)phenyl]methylsulfonylmethyl]-5-(3-methoxynaphthalen-2-yl)-1,3,4-oxadiazole
CID 167983192
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
N-[3-(dimethylamino)propyl]-4-[5-(3-phenoxypropoxymethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108975
2-[(4-methylphenyl)methyl]-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 142315891
4-[5-(naphthalen-2-ylmethylsulfinylmethyl)-1,3,4-oxadiazol-2-yl]phenol
CID 142831227

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine (CID 21108916) is N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2nnc(CS(=O)(=O)Cc3ccc4ccccc4c3)o2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
The InChIKey is MSVXUJTUCNPLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-28(2)14-5-15-31-23-12-10-21(11-13-23)25-27-26-24(32-25)18-33(29,30)17-19-8-9-20-6-3-4-7-22(20)16-19/h3-4,6-13,16H,5,14-15,17-18H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine has a molecular weight of 465.58 g/mol, XLogP of 4.34, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[4-[5-(naphthalen-2-ylmethylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 21108916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).