1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine

C22H35N5O2S — CID 111626414

IUPAC1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC
InChIInChI=1S/C22H35N5O2S/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyMHRRIMBPFSXCQV-UHFFFAOYSA-N
MW433.62 g/mol
LogP4.16
Rot. Bonds14

About 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111626414) has the molecular formula C22H35N5O2S and a molecular weight of 433.62 g/mol. Its IUPAC name is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111626414
Molecular FormulaC22H35N5O2S
Molecular Weight433.62 g/mol
Exact Mass433.25
IUPAC Name1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC
InChIInChI=1S/C22H35N5O2S/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25)
InChIKeyMHRRIMBPFSXCQV-UHFFFAOYSA-N
XLogP4.16
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.62
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626413
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471740
1-butyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]guanidine;hydroiodide
CID 111036153
N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110955613
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
CID 111627218
4-acetyl-N-ethyl-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]piperazine-1-carboximidamide;hydroiodide
CID 110962820
1-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3-ethyl-2-pentylguanidine
CID 111554879
1-benzyl-3-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-methylguanidine
CID 110952976
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
N-ethyl-3-(methoxymethyl)-N'-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]pyrrolidine-1-carboximidamide
CID 111735763
1-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111036173

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111626414) is 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCCCc1nc(-c2ccc(OC)cc2)no1)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is MHRRIMBPFSXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O2S/c1-4-23-22(25-16-8-9-17-30-3)24-15-7-5-6-10-20-26-21(27-29-20)18-11-13-19(28-2)14-12-18/h11-14H,4-10,15-17H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 433.62 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111626414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).