1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C22H29F6N3O6S — CID 155855081

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155855081) has the molecular formula C22H29F6N3O6S and a molecular weight of 577.54 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155855081
• Molecular Formula: C22H29F6N3O6S
• Molecular Weight: 577.54 g/mol
• Exact Mass: 577.17
• IUPAC Name: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2C(=O)CCC23CCN(CC2CCOC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H27N3O2S.2C2HF3O2/c1-14-19-16(13-24-14)11-21-17(22)2-4-18(21)5-7-20(8-6-18)10-15-3-9-23-12-15;2*3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;2*(H,6,7)
• InChIKey: CEXLMBVNOJWELM-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 120.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.54
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 155855081) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2C(=O)CCC23CCN(CC2CCOC2)CC3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is CEXLMBVNOJWELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2S.2C2HF3O2/c1-14-19-16(13-24-14)11-21-17(22)2-4-18(21)5-7-20(8-6-18)10-15-3-9-23-12-15;2*3-2(4,5)1(6)7/h13,15H,2-12H2,1H3;2*(H,6,7).

What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.54 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(oxolan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155855081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).