4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

C21H29F3N4O5S — CID 155827856

About 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155827856) has the molecular formula C21H29F3N4O5S and a molecular weight of 506.55 g/mol. Its IUPAC name is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155827856
• Molecular Formula: C21H29F3N4O5S
• Molecular Weight: 506.55 g/mol
• Exact Mass: 506.18
• IUPAC Name: 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)C2CCOC2)CC3)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28N4O3S.C2HF3O2/c1-14-20-16(13-27-14)11-23-9-8-21(2)18(25)19(23)4-6-22(7-5-19)17(24)15-3-10-26-12-15;3-2(4,5)1(6)7/h13,15H,3-12H2,1-2H3;(H,6,7)
• InChIKey: OQKUWGLKJHCLRA-UHFFFAOYSA-N
• XLogP: 1.76
• TPSA: 103.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.55
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid (CID 155827856) is 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCN(C)C(=O)C23CCN(C(=O)C2CCOC2)CC3)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is OQKUWGLKJHCLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.C2HF3O2/c1-14-20-16(13-27-14)11-23-9-8-21(2)18(25)19(23)4-6-22(7-5-19)17(24)15-3-10-26-12-15;3-2(4,5)1(6)7/h13,15H,3-12H2,1-2H3;(H,6,7).

What are the key properties of 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid?

4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 506.55 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(oxolane-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).