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

C18H25F3N4OS — CID 109403931

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

1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (PubChem CID 109403931) has the molecular formula C18H25F3N4OS and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
• PubChem CID: 109403931
• Molecular Formula: C18H25F3N4OS
• Molecular Weight: 402.49 g/mol
• Exact Mass: 402.17
• IUPAC Name: 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
• SMILES: CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCCC2
• InChI: InChI=1S/C18H25F3N4OS/c1-2-22-16(23-9-13-24-12(10-27-13)18(19,20)21)25-14-11-5-8-26-15(11)17(14)6-3-4-7-17/h10-11,14-15H,2-9H2,1H3,(H2,22,23,25)
• InChIKey: MLYZKRWHQOTZKY-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 58.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.49
LogP ≤ 5	3.56
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 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?

The IUPAC name of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine (CID 109403931) is 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine.

What is the SMILES notation for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?

The canonical SMILES for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is CCN/C(=N\Cc1nc(C(F)(F)F)cs1)NC1C2CCOC2C12CCCC2.

What is the InChIKey of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?

The InChIKey is MLYZKRWHQOTZKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4OS/c1-2-22-16(23-9-13-24-12(10-27-13)18(19,20)21)25-14-11-5-8-26-15(11)17(14)6-3-4-7-17/h10-11,14-15H,2-9H2,1H3,(H2,22,23,25).

What are the key properties of 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine?

1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine has a molecular weight of 402.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-yl-2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine is sourced from PubChem (CID 109403931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).