2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine

C22H28N6O2S — CID 89357062

IUPAC2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
SMILESCN(C)CC/N=C(\N)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C22H28N6O2S/c1-28(2)13-12-24-22(23)25-18-10-8-17(9-11-18)21-27-26-20(30-21)16-31-15-14-29-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H3,23,24,25)
InChIKeyGQEVCAYQXBHFCP-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.34
Rot. Bonds11

About 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine

2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine (PubChem CID 89357062) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
PubChem CID89357062
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine
SMILESCN(C)CC/N=C(\N)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1
InChIInChI=1S/C22H28N6O2S/c1-28(2)13-12-24-22(23)25-18-10-8-17(9-11-18)21-27-26-20(30-21)16-31-15-14-29-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H3,23,24,25)
InChIKeyGQEVCAYQXBHFCP-UHFFFAOYSA-N
XLogP3.34
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dimethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea;hydrochloride
CID 21108482
1-[3-(dimethylamino)propyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10366764
2-[2-(dimethylamino)ethyl-methylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]acetamide
CID 58884768
2-[2-(dimethylamino)ethylamino]-N-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]propanamide
CID 58884861
1-[2-(diethylamino)ethyl]-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]urea
CID 10050361
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]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996
4-(dimethylamino)-N-[4-[5-[2-(4-methoxyphenoxy)ethylsulfanylmethyl]-1,3,4-oxadiazol-2-yl]phenyl]butanamide
CID 21108540
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
N-[3-(dimethylamino)propyl]-4-[5-(4-phenoxybutylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108982
N-[2-(dimethylamino)ethyl]-3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108957
1-N,1-N-dimethyl-2-N-[[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-3-phenylpropane-1,2-diamine
CID 21108554

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine (CID 89357062) is 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine is CN(C)CC/N=C(\N)Nc1ccc(-c2nnc(CSCCOc3ccccc3)o2)cc1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine?
The InChIKey is GQEVCAYQXBHFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-28(2)13-12-24-22(23)25-18-10-8-17(9-11-18)21-27-26-20(30-21)16-31-15-14-29-19-6-4-3-5-7-19/h3-11H,12-16H2,1-2H3,(H3,23,24,25).
What are the key properties of 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine?
2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine has a molecular weight of 440.57 g/mol, XLogP of 3.34, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-1-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]guanidine is sourced from PubChem (CID 89357062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).