2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C21H30F3N3O4S — CID 155825434

About 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155825434) has the molecular formula C21H30F3N3O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155825434
• Molecular Formula: C21H30F3N3O4S
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.19
• IUPAC Name: 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1ccc(CN2CCN(C(=O)C(C)C)CC3(CC(=O)N(C)C3)C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O2S.C2HF3O2/c1-14(2)18(24)22-8-7-21(10-16-6-5-15(3)25-16)12-19(13-22)9-17(23)20(4)11-19;3-2(4,5)1(6)7/h5-6,14H,7-13H2,1-4H3;(H,6,7)
• InChIKey: DWQDDEIREVGEAA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 81.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155825434) is 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1ccc(CN2CCN(C(=O)C(C)C)CC3(CC(=O)N(C)C3)C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is DWQDDEIREVGEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2S.C2HF3O2/c1-14(2)18(24)22-8-7-21(10-16-6-5-15(3)25-16)12-19(13-22)9-17(23)20(4)11-19;3-2(4,5)1(6)7/h5-6,14H,7-13H2,1-4H3;(H,6,7).

What are the key properties of 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?

2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 477.55 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-10-(2-methylpropanoyl)-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).