2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

C21H29F6N3O6S — CID 155826572

About 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155826572) has the molecular formula C21H29F6N3O6S and a molecular weight of 565.53 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155826572
• Molecular Formula: C21H29F6N3O6S
• Molecular Weight: 565.53 g/mol
• Exact Mass: 565.17
• IUPAC Name: 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCC3(COCCN(C4CCOC4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H27N3O2S.2C2HF3O2/c1-14-18-15(10-23-14)8-19-4-3-17(11-19)12-20(5-7-22-13-17)16-2-6-21-9-16;2*3-2(4,5)1(6)7/h10,16H,2-9,11-13H2,1H3;2*(H,6,7)
• InChIKey: OUBCTMHFYDGAGL-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.53
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) (CID 155826572) is 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(COCCN(C4CCOC4)C3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OUBCTMHFYDGAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S.2C2HF3O2/c1-14-18-15(10-23-14)8-19-4-3-17(11-19)12-20(5-7-22-13-17)16-2-6-21-9-16;2*3-2(4,5)1(6)7/h10,16H,2-9,11-13H2,1H3;2*(H,6,7).

What are the key properties of 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)?

2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 565.53 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-methyl-1,3-thiazol-4-yl)methyl]-10-(oxolan-3-yl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155826572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).