5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

C21H26F3N3O4S2 — CID 155847872

About 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155847872) has the molecular formula C21H26F3N3O4S2 and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155847872
• Molecular Formula: C21H26F3N3O4S2
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.13
• IUPAC Name: 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(CN2C(=O)COC3(CCN(Cc4cccs4)CC3)C2C)cs1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2S2.C2HF3O2/c1-14-19(5-7-21(8-6-19)11-17-4-3-9-25-17)24-12-18(23)22(14)10-16-13-26-15(2)20-16;3-2(4,5)1(6)7/h3-4,9,13-14H,5-8,10-12H2,1-2H3;(H,6,7)
• InChIKey: KUTZNNRMFHAAHD-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 82.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155847872) is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is Cc1nc(CN2C(=O)COC3(CCN(Cc4cccs4)CC3)C2C)cs1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

The InChIKey is KUTZNNRMFHAAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2.C2HF3O2/c1-14-19(5-7-21(8-6-19)11-17-4-3-9-25-17)24-12-18(23)22(14)10-16-13-26-15(2)20-16;3-2(4,5)1(6)7/h3-4,9,13-14H,5-8,10-12H2,1-2H3;(H,6,7).

What are the key properties of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid?

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 505.58 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).