2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

C16H22F3IN4OS — CID 109393313

IUPAC2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C16H21F3N4OS.HI/c1-20-14(21-7-11-22-10(8-25-11)16(17,18)19)23-12-9-3-6-24-13(9)15(12)4-2-5-15;/h8-9,12-13H,2-7H2,1H3,(H2,20,21,23);1H
InChIKeyIZIXLCMLDGGTTP-UHFFFAOYSA-N
MW502.34 g/mol
LogP3.40
Rot. Bonds3

About 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide

2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 109393313) has the molecular formula C16H22F3IN4OS and a molecular weight of 502.34 g/mol. Its IUPAC name is 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
PubChem CID109393313
Molecular FormulaC16H22F3IN4OS
Molecular Weight502.34 g/mol
Exact Mass502.05
IUPAC Name2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCC2.I
InChIInChI=1S/C16H21F3N4OS.HI/c1-20-14(21-7-11-22-10(8-25-11)16(17,18)19)23-12-9-3-6-24-13(9)15(12)4-2-5-15;/h8-9,12-13H,2-7H2,1H3,(H2,20,21,23);1H
InChIKeyIZIXLCMLDGGTTP-UHFFFAOYSA-N
XLogP3.40
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.34
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide (CID 109393313) is 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCC2.I.
What is the InChIKey of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
The InChIKey is IZIXLCMLDGGTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS.HI/c1-20-14(21-7-11-22-10(8-25-11)16(17,18)19)23-12-9-3-6-24-13(9)15(12)4-2-5-15;/h8-9,12-13H,2-7H2,1H3,(H2,20,21,23);1H.
What are the key properties of 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide?
2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 502.34 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-yl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109393313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).