1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C16H27IN6OS — CID 111981760

IUPAC1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(C)s1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H26N6OS.HI/c1-5-17-16(19-9-7-14-20-10-12(4)24-14)18-8-6-13-21-15(11(2)3)22-23-13;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyIOSVSTWZBHJQBT-UHFFFAOYSA-N
MW478.40 g/mol
LogP2.92
Rot. Bonds8

About 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111981760) has the molecular formula C16H27IN6OS and a molecular weight of 478.40 g/mol. Its IUPAC name is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111981760
Molecular FormulaC16H27IN6OS
Molecular Weight478.40 g/mol
Exact Mass478.10
IUPAC Name1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ncc(C)s1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C16H26N6OS.HI/c1-5-17-16(19-9-7-14-20-10-12(4)24-14)18-8-6-13-21-15(11(2)3)22-23-13;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H
InChIKeyIOSVSTWZBHJQBT-UHFFFAOYSA-N
XLogP2.92
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981898
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981886
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-propan-2-ylguanidine
CID 111792001
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554717
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111343832
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
2-[2-[di(propan-2-yl)amino]ethyl]-1-ethyl-3-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111794610
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111932318
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111981760) is 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1ncc(C)s1)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is IOSVSTWZBHJQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N6OS.HI/c1-5-17-16(19-9-7-14-20-10-12(4)24-14)18-8-6-13-21-15(11(2)3)22-23-13;/h10-11H,5-9H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 478.40 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(5-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111981760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).