2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

C18H30IN5OS — CID 111592702

IUPAC2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H29N5OS.HI/c1-6-16-23-13(12-25-16)8-9-20-17(19-7-2)22-11-15-21-10-14(24-15)18(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,19,20,22);1H
InChIKeyWJTDWQJWPZWOPJ-UHFFFAOYSA-N
MW491.44 g/mol
LogP3.91
Rot. Bonds7

About 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 111592702) has the molecular formula C18H30IN5OS and a molecular weight of 491.44 g/mol. Its IUPAC name is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
PubChem CID111592702
Molecular FormulaC18H30IN5OS
Molecular Weight491.44 g/mol
Exact Mass491.12
IUPAC Name2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1csc(CC)n1.I
InChIInChI=1S/C18H29N5OS.HI/c1-6-16-23-13(12-25-16)8-9-20-17(19-7-2)22-11-15-21-10-14(24-15)18(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,19,20,22);1H
InChIKeyWJTDWQJWPZWOPJ-UHFFFAOYSA-N
XLogP3.91
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 53.91
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

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)guanidine;hydroiodide
CID 111592394
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(2,6-difluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593505
N-tert-butyl-2-[[ethylamino-[2-(2-ethyl-1,3-thiazol-4-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111383925
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 111592737
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111244445
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
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)ethyl]guanidine;hydroiodide
CID 111594575
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111592869
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[3-(dimethylamino)propyl]-3-ethylguanidine
CID 111595522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111592823
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-fluorophenyl)methyl]guanidine
CID 111265709
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216790

Frequently Asked Questions

What is the IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide (CID 111592702) is 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ncc(C(C)(C)C)o1)NCCc1csc(CC)n1.I.
What is the InChIKey of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
The InChIKey is WJTDWQJWPZWOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5OS.HI/c1-6-16-23-13(12-25-16)8-9-20-17(19-7-2)22-11-15-21-10-14(24-15)18(3,4)5;/h10,12H,6-9,11H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide?
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111592702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).