8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O6S — CID 155863373

IUPAC8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC2CCOC3(C2)CN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-19-13(9-23-12)8-21-14-3-6-22-16(7-14)10-20(11-16)15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,14H,3,6-8,10-11H2,1H3;2*(H,6,7)
InChIKeyICEXJZAISFKYKV-UHFFFAOYSA-N
MW560.47 g/mol
LogP3.46
Rot. Bonds4

About 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)

8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863373) has the molecular formula C20H22F6N4O6S and a molecular weight of 560.47 g/mol. Its IUPAC name is 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155863373
Molecular FormulaC20H22F6N4O6S
Molecular Weight560.47 g/mol
Exact Mass560.12
IUPAC Name8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(COC2CCOC3(C2)CN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-19-13(9-23-12)8-21-14-3-6-22-16(7-14)10-20(11-16)15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,14H,3,6-8,10-11H2,1H3;2*(H,6,7)
InChIKeyICEXJZAISFKYKV-UHFFFAOYSA-N
XLogP3.46
TPSA134.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.47
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155863373) is 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1nc(COC2CCOC3(C2)CN(c2ncccn2)C3)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ICEXJZAISFKYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O2S.2C2HF3O2/c1-12-19-13(9-23-12)8-21-14-3-6-22-16(7-14)10-20(11-16)15-17-4-2-5-18-15;2*3-2(4,5)1(6)7/h2,4-5,9,14H,3,6-8,10-11H2,1H3;2*(H,6,7).
What are the key properties of 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 560.47 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-2-pyrimidin-2-yl-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).