(2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

C21H28F3N5O4S — CID 155848133

About (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid

(2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155848133) has the molecular formula C21H28F3N5O4S and a molecular weight of 503.55 g/mol. Its IUPAC name is (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155848133
• Molecular Formula: C21H28F3N5O4S
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.18
• IUPAC Name: (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: CCn1nc(C)cc1C(=O)N1CCCC2(CC(CNc3nccs3)CO2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N5O2S.C2HF3O2/c1-3-24-16(9-14(2)22-24)17(25)23-7-4-5-19(13-23)10-15(12-26-19)11-21-18-20-6-8-27-18;3-2(4,5)1(6)7/h6,8-9,15H,3-5,7,10-13H2,1-2H3,(H,20,21);(H,6,7)
• InChIKey: XXJLOMGDHLCJIS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid (CID 155848133) is (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is CCn1nc(C)cc1C(=O)N1CCCC2(CC(CNc3nccs3)CO2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XXJLOMGDHLCJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S.C2HF3O2/c1-3-24-16(9-14(2)22-24)17(25)23-7-4-5-19(13-23)10-15(12-26-19)11-21-18-20-6-8-27-18;3-2(4,5)1(6)7/h6,8-9,15H,3-5,7,10-13H2,1-2H3,(H,20,21);(H,6,7).

What are the key properties of (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid?

(2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 503.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethyl-5-methylpyrazol-3-yl)-[3-[(1,3-thiazol-2-ylamino)methyl]-1-oxa-9-azaspiro[4.5]decan-9-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155848133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).