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

C17H28IN5OS — CID 111981750

IUPAC1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H27N5OS.HI/c1-5-18-17(20-10-13(4)14-7-9-24-11-14)19-8-6-15-21-16(12(2)3)22-23-15;/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,18,19,20);1H
InChIKeyZKZWHTBDCGSGMQ-UHFFFAOYSA-N
MW477.42 g/mol
LogP3.77
Rot. Bonds8

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

1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111981750) has the molecular formula C17H28IN5OS and a molecular weight of 477.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111981750
Molecular FormulaC17H28IN5OS
Molecular Weight477.42 g/mol
Exact Mass477.11
IUPAC Name1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)c1ccsc1)NCCc1nc(C(C)C)no1.I
InChIInChI=1S/C17H27N5OS.HI/c1-5-18-17(20-10-13(4)14-7-9-24-11-14)19-8-6-15-21-16(12(2)3)22-23-15;/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,18,19,20);1H
InChIKeyZKZWHTBDCGSGMQ-UHFFFAOYSA-N
XLogP3.77
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.42
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703601
1-ethyl-2-[2-(3-methylphenyl)propyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111981497
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111554583
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-ethyl-3-[2-[2-(4-fluorophenyl)-1,3-oxazol-4-yl]ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704850
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-[2-(diethylamino)ethyl]-3-ethyl-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703565
1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
N-[4-[2-[[N-ethyl-N'-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111704133
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554585
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111554595
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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111981750) is 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)c1ccsc1)NCCc1nc(C(C)C)no1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is ZKZWHTBDCGSGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5OS.HI/c1-5-18-17(20-10-13(4)14-7-9-24-11-14)19-8-6-15-21-16(12(2)3)22-23-15;/h7,9,11-13H,5-6,8,10H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 477.42 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-2-(2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111981750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).