11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H28F6N4O5S — CID 118746430

About 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746430) has the molecular formula C23H28F6N4O5S and a molecular weight of 586.56 g/mol. Its IUPAC name is 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746430
• Molecular Formula: C23H28F6N4O5S
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.17
• IUPAC Name: 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CCOCC3(CCN(c4cccnc4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H26N4OS.2C2HF3O2/c1-16-21-17(13-25-16)12-22-9-10-24-15-19(14-22)4-7-23(8-5-19)18-3-2-6-20-11-18;2*3-2(4,5)1(6)7/h2-3,6,11,13H,4-5,7-10,12,14-15H2,1H3;2*(H,6,7)
• InChIKey: OZZUEOBLFDLZSI-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 118746430) is 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCOCC3(CCN(c4cccnc4)CC3)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is OZZUEOBLFDLZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS.2C2HF3O2/c1-16-21-17(13-25-16)12-22-9-10-24-15-19(14-22)4-7-23(8-5-19)18-3-2-6-20-11-18;2*3-2(4,5)1(6)7/h2-3,6,11,13H,4-5,7-10,12,14-15H2,1H3;2*(H,6,7).

What are the key properties of 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.56 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-pyridin-3-yl-8-oxa-3,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).