3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one

C17H18FN5O2S — CID 135148294

About 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one

3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 135148294) has the molecular formula C17H18FN5O2S and a molecular weight of 375.43 g/mol. Its IUPAC name is 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
• PubChem CID: 135148294
• Molecular Formula: C17H18FN5O2S
• Molecular Weight: 375.43 g/mol
• Exact Mass: 375.12
• IUPAC Name: 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one
• SMILES: O=C1OC(Cn2nccn2)CN1c1ccc(N2CC3(CSC3)C2)c(F)c1
• InChI: InChI=1S/C17H18FN5O2S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-26-11-17)22-6-13(25-16(22)24)7-23-19-3-4-20-23/h1-5,13H,6-11H2
• InChIKey: SYBMDXFMVFLMHD-UHFFFAOYSA-N
• XLogP: 2.00
• TPSA: 63.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.43
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one (CID 135148294) is 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one is O=C1OC(Cn2nccn2)CN1c1ccc(N2CC3(CSC3)C2)c(F)c1.

What is the InChIKey of 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?

The InChIKey is SYBMDXFMVFLMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN5O2S/c18-14-5-12(1-2-15(14)21-8-17(9-21)10-26-11-17)22-6-13(25-16(22)24)7-23-19-3-4-20-23/h1-5,13H,6-11H2.

What are the key properties of 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one?

3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 375.43 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-fluoro-4-(2-thia-6-azaspiro[3.3]heptan-6-yl)phenyl]-5-(triazol-2-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 135148294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).