N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

C22H23F3N4O5S — CID 155842427

About N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid

N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155842427) has the molecular formula C22H23F3N4O5S and a molecular weight of 512.51 g/mol. Its IUPAC name is N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155842427
• Molecular Formula: C22H23F3N4O5S
• Molecular Weight: 512.51 g/mol
• Exact Mass: 512.13
• IUPAC Name: N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Cc3cccs3)C2)C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H22N4O3S.C2HF3O2/c25-18(11-16-3-1-10-28-16)24-9-2-6-20(14-24)12-17(23-27-20)19(26)22-13-15-4-7-21-8-5-15;3-2(4,5)1(6)7/h1,3-5,7-8,10H,2,6,9,11-14H2,(H,22,26);(H,6,7)
• InChIKey: YMCAPBVTIKVXGZ-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 121.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.51
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155842427) is N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCc1ccncc1)C1=NOC2(CCCN(C(=O)Cc3cccs3)C2)C1.O=C(O)C(F)(F)F.

What is the InChIKey of N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is YMCAPBVTIKVXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S.C2HF3O2/c25-18(11-16-3-1-10-28-16)24-9-2-6-20(14-24)12-17(23-27-20)19(26)22-13-15-4-7-21-8-5-15;3-2(4,5)1(6)7/h1,3-5,7-8,10H,2,6,9,11-14H2,(H,22,26);(H,6,7).

What are the key properties of N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid?

N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 512.51 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(pyridin-4-ylmethyl)-9-(2-thiophen-2-ylacetyl)-1-oxa-2,9-diazaspiro[4.5]dec-2-ene-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155842427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).