7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 155828793

About 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid

7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155828793) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155828793
• Molecular Formula: C17H22F3N3O5S
• Molecular Weight: 437.44 g/mol
• Exact Mass: 437.12
• IUPAC Name: 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2CC3(CCN(C(=O)CCO)C3)CC2=O)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H21N3O3S.C2HF3O2/c1-11-16-12(8-22-11)7-18-10-15(6-14(18)21)3-4-17(9-15)13(20)2-5-19;3-2(4,5)1(6)7/h8,19H,2-7,9-10H2,1H3;(H,6,7)
• InChIKey: ASYDWSAQHOJLRN-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 111.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.44
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid (CID 155828793) is 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2CC3(CCN(C(=O)CCO)C3)CC2=O)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is ASYDWSAQHOJLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c1-11-16-12(8-22-11)7-18-10-15(6-14(18)21)3-4-17(9-15)13(20)2-5-19;3-2(4,5)1(6)7/h8,19H,2-7,9-10H2,1H3;(H,6,7).

What are the key properties of 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid?

7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-hydroxypropanoyl)-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.4]nonan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).