9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

C15H20F3N3O3S — CID 155854009

About 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid

9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 155854009) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155854009
• Molecular Formula: C15H20F3N3O3S
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.12
• IUPAC Name: 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1
• InChI: InChI=1S/C13H19N3OS.C2HF3O2/c17-11-2-4-13(15-11)3-1-7-16(8-5-13)10-12-14-6-9-18-12;3-2(4,5)1(6)7/h6,9H,1-5,7-8,10H2,(H,15,17);(H,6,7)
• InChIKey: MZYYFAAWSSJVFG-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 82.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid (CID 155854009) is 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1CCC2(CCCN(Cc3nccs3)CC2)N1.

What is the InChIKey of 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is MZYYFAAWSSJVFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS.C2HF3O2/c17-11-2-4-13(15-11)3-1-7-16(8-5-13)10-12-14-6-9-18-12;3-2(4,5)1(6)7/h6,9H,1-5,7-8,10H2,(H,15,17);(H,6,7).

What are the key properties of 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid?

9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 379.40 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,3-thiazol-2-ylmethyl)-1,9-diazaspiro[4.6]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).