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

C16H21F3N4OS — CID 109393314

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

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 (PubChem CID 109393314) has the molecular formula C16H21F3N4OS and a molecular weight of 374.43 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 109393314
• Molecular Formula: C16H21F3N4OS
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.14
• IUPAC Name: 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
• SMILES: C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCC2
• InChI: InChI=1S/C16H21F3N4OS/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)
• InChIKey: ULNODHOTWACUGV-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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?

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 (CID 109393314) 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.

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?

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 is C/N=C(\NCc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCC2.

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?

The InChIKey is ULNODHOTWACUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4OS/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).

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?

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 has a molecular weight of 374.43 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 109393314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).