8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)

C24H27F9N4O8S — CID 118747129

About 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)

8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747129) has the molecular formula C24H27F9N4O8S and a molecular weight of 702.55 g/mol. Its IUPAC name is 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747129
• Molecular Formula: C24H27F9N4O8S
• Molecular Weight: 702.55 g/mol
• Exact Mass: 702.14
• IUPAC Name: 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCOCC3(C2)CN(Cc2nccs2)CCO3)ccn1
• InChI: InChI=1S/C18H24N4O2S.3C2HF3O2/c1-3-19-4-2-16(1)11-21-6-8-23-15-18(13-21)14-22(7-9-24-18)12-17-20-5-10-25-17;3*3-2(4,5)1(6)7/h1-5,10H,6-9,11-15H2;3*(H,6,7)
• InChIKey: QZTWWMXHRJVCFO-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 162.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	702.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) (CID 118747129) is 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cc(CN2CCOCC3(C2)CN(Cc2nccs2)CCO3)ccn1.

What is the InChIKey of 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is QZTWWMXHRJVCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S.3C2HF3O2/c1-3-19-4-2-16(1)11-21-6-8-23-15-18(13-21)14-22(7-9-24-18)12-17-20-5-10-25-17;3*3-2(4,5)1(6)7/h1-5,10H,6-9,11-15H2;3*(H,6,7).

What are the key properties of 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid)?

8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 702.55 g/mol, XLogP of 3.54, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(pyridin-4-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-1,11-dioxa-4,8-diazaspiro[5.6]dodecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).