2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C23H29F6N3O4S2 — CID 155850188

About 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155850188) has the molecular formula C23H29F6N3O4S2 and a molecular weight of 589.62 g/mol. Its IUPAC name is 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155850188
• Molecular Formula: C23H29F6N3O4S2
• Molecular Weight: 589.62 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3S2.2C2HF3O2/c1-16-2-3-17(24-16)14-21-9-4-19(5-10-21)6-11-22(12-7-19)15-18-20-8-13-23-18;2*3-2(4,5)1(6)7/h2-3,8,13H,4-7,9-12,14-15H2,1H3;2*(H,6,7)
• InChIKey: RIAUICXPDVQTMZ-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 93.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.62
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155850188) is 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(CN2CCC3(CC2)CCN(Cc2nccs2)CC3)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RIAUICXPDVQTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3S2.2C2HF3O2/c1-16-2-3-17(24-16)14-21-9-4-19(5-10-21)6-11-22(12-7-19)15-18-20-8-13-23-18;2*3-2(4,5)1(6)7/h2-3,8,13H,4-7,9-12,14-15H2,1H3;2*(H,6,7).

What are the key properties of 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?

2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 589.62 g/mol, XLogP of 5.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[9-[(5-methylthiophen-2-yl)methyl]-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155850188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).