N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H23F3N4O4S2 — CID 155854694

About N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155854694) has the molecular formula C19H23F3N4O4S2 and a molecular weight of 492.55 g/mol. Its IUPAC name is N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155854694
• Molecular Formula: C19H23F3N4O4S2
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.11
• IUPAC Name: N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1CN1CC2(C1)OCCC2CCNC(=O)c1cscn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22N4O2S2.C2HF3O2/c1-12-15(25-11-19-12)6-21-8-17(9-21)13(3-5-23-17)2-4-18-16(22)14-7-24-10-20-14;3-2(4,5)1(6)7/h7,10-11,13H,2-6,8-9H2,1H3,(H,18,22);(H,6,7)
• InChIKey: WXRJJIRIYJONBH-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155854694) is N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(C1)OCCC2CCNC(=O)c1cscn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is WXRJJIRIYJONBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S2.C2HF3O2/c1-12-15(25-11-19-12)6-21-8-17(9-21)13(3-5-23-17)2-4-18-16(22)14-7-24-10-20-14;3-2(4,5)1(6)7/h7,10-11,13H,2-6,8-9H2,1H3,(H,18,22);(H,6,7).

What are the key properties of N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.55 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).