9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

C17H23F3N2O3S — CID 118742273

About 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid

9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742273) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• PubChem CID: 118742273
• Molecular Formula: C17H23F3N2O3S
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.14
• IUPAC Name: 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCC3(CCCC(=O)N3)CC2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2OS.C2HF3O2/c1-12-4-5-13(19-12)11-17-9-7-15(8-10-17)6-2-3-14(18)16-15;3-2(4,5)1(6)7/h4-5H,2-3,6-11H2,1H3,(H,16,18);(H,6,7)
• InChIKey: BYJMLWTZPHZZIQ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 69.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid (CID 118742273) is 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CCCC(=O)N3)CC2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

The InChIKey is BYJMLWTZPHZZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS.C2HF3O2/c1-12-4-5-13(19-12)11-17-9-7-15(8-10-17)6-2-3-14(18)16-15;3-2(4,5)1(6)7/h4-5H,2-3,6-11H2,1H3,(H,16,18);(H,6,7).

What are the key properties of 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid?

9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 392.44 g/mol, XLogP of 3.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(5-methylthiophen-2-yl)methyl]-1,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).