N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine

C24H27N3O2S — CID 21108578

IUPACN,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
SMILESCN(C)CCCC#Cc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H27N3O2S/c1-27(2)16-8-4-5-9-20-12-14-21(15-13-20)24-26-25-23(29-24)19-30-18-17-28-22-10-6-3-7-11-22/h3,6-7,10-15H,4,8,16-19H2,1-2H3
InChIKeyGBDOXDCAYYWZQH-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.74
Rot. Bonds10

About N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine

N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine (PubChem CID 21108578) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
PubChem CID21108578
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC NameN,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
SMILESCN(C)CCCC#Cc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C24H27N3O2S/c1-27(2)16-8-4-5-9-20-12-14-21(15-13-20)24-26-25-23(29-24)19-30-18-17-28-22-10-6-3-7-11-22/h3,6-7,10-15H,4,8,16-19H2,1-2H3
InChIKeyGBDOXDCAYYWZQH-UHFFFAOYSA-N
XLogP4.74
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine?
The IUPAC name of N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine (CID 21108578) is N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine.
What is the SMILES notation for N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine?
The canonical SMILES for N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine is CN(C)CCCC#Cc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine?
The InChIKey is GBDOXDCAYYWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-27(2)16-8-4-5-9-20-12-14-21(15-13-20)24-26-25-23(29-24)19-30-18-17-28-22-10-6-3-7-11-22/h3,6-7,10-15H,4,8,16-19H2,1-2H3.
What are the key properties of N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine?
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine has a molecular weight of 421.57 g/mol, XLogP of 4.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine is sourced from PubChem (CID 21108578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).