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

C22H27N3O3S — CID 142831072

IUPACN,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C22H27N3O3S/c1-25(2)13-6-14-26-20-11-9-18(10-12-20)22-23-21(28-24-22)17-29-16-15-27-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3
InChIKeyYASCLPWODVWHKE-UHFFFAOYSA-N
MW413.54 g/mol
LogP4.38
Rot. Bonds12

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

N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine (PubChem CID 142831072) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
PubChem CID142831072
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC NameN,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
SMILESCN(C)CCCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C22H27N3O3S/c1-25(2)13-6-14-26-20-11-9-18(10-12-20)22-23-21(28-24-22)17-29-16-15-27-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3
InChIKeyYASCLPWODVWHKE-UHFFFAOYSA-N
XLogP4.38
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 54.38
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

N,N-dimethyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]ethanamine
CID 3046126
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 21108851
3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
CID 21108652
3-(4-methylphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 2995458
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-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-4-phenoxybutanamide
CID 8875186
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
N-methyl-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxyethanamine
CID 86992410
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
N-[3-(dimethylamino)propyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108966
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine?
The IUPAC name of N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine (CID 142831072) is N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine is CN(C)CCCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1.
What is the InChIKey of N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine?
The InChIKey is YASCLPWODVWHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-25(2)13-6-14-26-20-11-9-18(10-12-20)22-23-21(28-24-22)17-29-16-15-27-19-7-4-3-5-8-19/h3-5,7-12H,6,13-17H2,1-2H3.
What are the key properties of N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine?
N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine has a molecular weight of 413.54 g/mol, XLogP of 4.38, 12 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-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine is sourced from PubChem (CID 142831072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).