8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

C22H26F6N4O5S — CID 155838804

About 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155838804) has the molecular formula C22H26F6N4O5S and a molecular weight of 572.53 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155838804
• Molecular Formula: C22H26F6N4O5S
• Molecular Weight: 572.53 g/mol
• Exact Mass: 572.15
• IUPAC Name: 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCCC3(C2)CN(c2ccccn2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N4OS.2C2HF3O2/c1-15-20-16(12-24-15)11-21-8-4-6-18(13-21)14-22(9-10-23-18)17-5-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,5,7,12H,4,6,8-11,13-14H2,1H3;2*(H,6,7)
• InChIKey: HAVAGMBHJZJEDW-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.53
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155838804) is 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCCC3(C2)CN(c2ccccn2)CCO3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HAVAGMBHJZJEDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.2C2HF3O2/c1-15-20-16(12-24-15)11-21-8-4-6-18(13-21)14-22(9-10-23-18)17-5-2-3-7-19-17;2*3-2(4,5)1(6)7/h2-3,5,7,12H,4,6,8-11,13-14H2,1H3;2*(H,6,7).

What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)?

8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 572.53 g/mol, XLogP of 3.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155838804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).