2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C22H27F6N3O4S2 — CID 155845548

About 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155845548) has the molecular formula C22H27F6N3O4S2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155845548
• Molecular Formula: C22H27F6N3O4S2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.13
• IUPAC Name: 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CCN(Cc4nccs4)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H25N3S2.2C2HF3O2/c1-15-2-3-16(23-15)12-21-10-6-18(14-21)4-8-20(9-5-18)13-17-19-7-11-22-17;2*3-2(4,5)1(6)7/h2-3,7,11H,4-6,8-10,12-14H2,1H3;2*(H,6,7)
• InChIKey: PQBDYXBDUXMYKE-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155845548) is 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CCN(Cc4nccs4)CC3)C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PQBDYXBDUXMYKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3S2.2C2HF3O2/c1-15-2-3-16(23-15)12-21-10-6-18(14-21)4-8-20(9-5-18)13-17-19-7-11-22-17;2*3-2(4,5)1(6)7/h2-3,7,11H,4-6,8-10,12-14H2,1H3;2*(H,6,7).

What are the key properties of 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.60 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-methylthiophen-2-yl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155845548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).