9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

C22H24F6N4O5S — CID 118746120

About 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746120) has the molecular formula C22H24F6N4O5S and a molecular weight of 570.51 g/mol. Its IUPAC name is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746120
• Molecular Formula: C22H24F6N4O5S
• Molecular Weight: 570.51 g/mol
• Exact Mass: 570.14
• IUPAC Name: 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCCC3(CCN(c4cccnc4)C3=O)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H22N4OS.2C2HF3O2/c1-14-20-15(12-24-14)11-21-8-3-5-18(13-21)6-9-22(17(18)23)16-4-2-7-19-10-16;2*3-2(4,5)1(6)7/h2,4,7,10,12H,3,5-6,8-9,11,13H2,1H3;2*(H,6,7)
• InChIKey: AHEHNTULJXEQIW-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 123.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.51
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) (CID 118746120) is 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCCC3(CCN(c4cccnc4)C3=O)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is AHEHNTULJXEQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS.2C2HF3O2/c1-14-20-15(12-24-14)11-21-8-3-5-18(13-21)6-9-22(17(18)23)16-4-2-7-19-10-16;2*3-2(4,5)1(6)7/h2,4,7,10,12H,3,5-6,8-9,11,13H2,1H3;2*(H,6,7).

What are the key properties of 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid)?

9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.51 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-3-yl-2,9-diazaspiro[4.5]decan-1-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).