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

C17H29IN6OS — CID 111981898

IUPAC1-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
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H28N6OS.HI/c1-5-13-11-21-15(25-13)8-10-20-17(18-6-2)19-9-7-14-22-16(12(3)4)23-24-14;/h11-12H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyGIGXFFZIWRMQIN-UHFFFAOYSA-N
MW492.43 g/mol
LogP3.17
Rot. Bonds9

About 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

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 (PubChem CID 111981898) has the molecular formula C17H29IN6OS and a molecular weight of 492.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID111981898
Molecular FormulaC17H29IN6OS
Molecular Weight492.43 g/mol
Exact Mass492.12
IUPAC Name1-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
SMILESCCN/C(=N\CCc1ncc(CC)s1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H28N6OS.HI/c1-5-13-11-21-15(25-13)8-10-20-17(18-6-2)19-9-7-14-22-16(12(3)4)23-24-14;/h11-12H,5-10H2,1-4H3,(H2,18,19,20);1H
InChIKeyGIGXFFZIWRMQIN-UHFFFAOYSA-N
XLogP3.17
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.43
LogP ≤ 53.17
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-methyl-1,3-thiazol-2-yl)ethyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981760
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111533352
N-[2-[[N-ethyl-N'-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111533482
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111533417
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
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-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554283
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-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN/C(=N\CCc1ncc(CC)s1)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 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?
The InChIKey is GIGXFFZIWRMQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6OS.HI/c1-5-13-11-21-15(25-13)8-10-20-17(18-6-2)19-9-7-14-22-16(12(3)4)23-24-14;/h11-12H,5-10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 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?
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 has a molecular weight of 492.43 g/mol, XLogP of 3.17, 9 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-ethyl-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 111981898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).