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

C20H29F3N4O4S — CID 171692375

About N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 171692375) has the molecular formula C20H29F3N4O4S and a molecular weight of 478.54 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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 171692375
• Molecular Formula: C20H29F3N4O4S
• Molecular Weight: 478.54 g/mol
• Exact Mass: 478.19
• IUPAC Name: N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncsc1CN1CC2(C1)OCCC2CCNC(=O)N1CCCC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H28N4O2S.C2HF3O2/c1-14-16(25-13-20-14)10-21-11-18(12-21)15(5-9-24-18)4-6-19-17(23)22-7-2-3-8-22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,19,23);(H,6,7)
• InChIKey: YSOVYCOVRVUUST-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 95.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.54
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 171692375) is N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CC2(C1)OCCC2CCNC(=O)N1CCCC1.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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YSOVYCOVRVUUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2S.C2HF3O2/c1-14-16(25-13-20-14)10-21-11-18(12-21)15(5-9-24-18)4-6-19-17(23)22-7-2-3-8-22;3-2(4,5)1(6)7/h13,15H,2-12H2,1H3,(H,19,23);(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]pyrrolidine-1-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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 478.54 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171692375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).