5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C22H28F3N3O4S2 — CID 155838700

About 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155838700) has the molecular formula C22H28F3N3O4S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155838700
• Molecular Formula: C22H28F3N3O4S2
• Molecular Weight: 519.61 g/mol
• Exact Mass: 519.15
• IUPAC Name: 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCC3(CC2)OCC(=O)N(Cc2csc(C)n2)C3C)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H27N3O2S2.C2HF3O2/c1-14-4-5-18(27-14)11-22-8-6-20(7-9-22)15(2)23(19(24)12-25-20)10-17-13-26-16(3)21-17;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3;(H,6,7)
• InChIKey: HUFRYJRGRITTHU-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.61
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155838700) is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCC3(CC2)OCC(=O)N(Cc2csc(C)n2)C3C)s1.O=C(O)C(F)(F)F.

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

The InChIKey is HUFRYJRGRITTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S2.C2HF3O2/c1-14-4-5-18(27-14)11-22-8-6-20(7-9-22)15(2)23(19(24)12-25-20)10-17-13-26-16(3)21-17;3-2(4,5)1(6)7/h4-5,13,15H,6-12H2,1-3H3;(H,6,7).

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

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 519.61 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-[(5-methylthiophen-2-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).