2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C21H25F6N3O4S2 — CID 155854719

About 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155854719) has the molecular formula C21H25F6N3O4S2 and a molecular weight of 561.57 g/mol. Its IUPAC name is 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155854719
• Molecular Formula: C21H25F6N3O4S2
• Molecular Weight: 561.57 g/mol
• Exact Mass: 561.12
• IUPAC Name: 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC23CCN(Cc2ccsc2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H23N3S2.2C2HF3O2/c1-14-18-16(13-22-14)11-20-8-5-17(20)3-6-19(7-4-17)10-15-2-9-21-12-15;2*3-2(4,5)1(6)7/h2,9,12-13H,3-8,10-11H2,1H3;2*(H,6,7)
• InChIKey: IEFPKLYKZPMFFK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155854719) is 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC23CCN(Cc2ccsc2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is IEFPKLYKZPMFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S2.2C2HF3O2/c1-14-18-16(13-22-14)11-20-8-5-17(20)3-6-19(7-4-17)10-15-2-9-21-12-15;2*3-2(4,5)1(6)7/h2,9,12-13H,3-8,10-11H2,1H3;2*(H,6,7).

What are the key properties of 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 561.57 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[7-(thiophen-3-ylmethyl)-1,7-diazaspiro[3.5]nonan-1-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155854719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).