2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C20H23F6N3O4S2 — CID 155835145

About 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155835145) has the molecular formula C20H23F6N3O4S2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155835145
• Molecular Formula: C20H23F6N3O4S2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC3(C2)CN(Cc2ccsc2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21N3S2.2C2HF3O2/c1-13-17-15(9-21-13)7-18-4-3-16(10-18)11-19(12-16)6-14-2-5-20-8-14;2*3-2(4,5)1(6)7/h2,5,8-9H,3-4,6-7,10-12H2,1H3;2*(H,6,7)
• InChIKey: WPHGWZASXQYFRR-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155835145) is 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(C2)CN(Cc2ccsc2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is WPHGWZASXQYFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2.2C2HF3O2/c1-13-17-15(9-21-13)7-18-4-3-16(10-18)11-19(12-16)6-14-2-5-20-8-14;2*3-2(4,5)1(6)7/h2,5,8-9H,3-4,6-7,10-12H2,1H3;2*(H,6,7).

What are the key properties of 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.54 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-[[2-(thiophen-3-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155835145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).