(8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane

C17H21FN4O2S — CID 124810972

About (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane

(8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane (PubChem CID 124810972) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane.

Molecular Properties

• Compound Name: (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
• PubChem CID: 124810972
• Molecular Formula: C17H21FN4O2S
• Molecular Weight: 364.45 g/mol
• Exact Mass: 364.14
• IUPAC Name: (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane
• SMILES: Cc1nc(COCC[C@H]2CCOC23CN(c2ncc(F)cn2)C3)cs1
• InChI: InChI=1S/C17H21FN4O2S/c1-12-21-15(9-25-12)8-23-4-2-13-3-5-24-17(13)10-22(11-17)16-19-6-14(18)7-20-16/h6-7,9,13H,2-5,8,10-11H2,1H3/t13-/m0/s1
• InChIKey: QOQQRDQHOUJXLS-ZDUSSCGKSA-N
• XLogP: 2.58
• TPSA: 60.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.45
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?

The IUPAC name of (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane (CID 124810972) is (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane.

What is the SMILES notation for (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?

The canonical SMILES for (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane is Cc1nc(COCC[C@H]2CCOC23CN(c2ncc(F)cn2)C3)cs1.

What is the InChIKey of (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?

The InChIKey is QOQQRDQHOUJXLS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-12-21-15(9-25-12)8-23-4-2-13-3-5-24-17(13)10-22(11-17)16-19-6-14(18)7-20-16/h6-7,9,13H,2-5,8,10-11H2,1H3/t13-/m0/s1.

What are the key properties of (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane?

(8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane has a molecular weight of 364.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8S)-2-(5-fluoropyrimidin-2-yl)-8-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-5-oxa-2-azaspiro[3.4]octane is sourced from PubChem (CID 124810972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).