3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

C19H23F3N4O4S — CID 155835671

IUPAC3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2COC3(CCN(c4cncnc4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-13-20-14(11-24-13)9-22-16-6-17(23-10-16)2-4-21(5-3-17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h7-8,11-12,16H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyXHZOIOVQCBKDFZ-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.22
Rot. Bonds4

About 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid

3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155835671) has the molecular formula C19H23F3N4O4S and a molecular weight of 460.48 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155835671
Molecular FormulaC19H23F3N4O4S
Molecular Weight460.48 g/mol
Exact Mass460.14
IUPAC Name3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2COC3(CCN(c4cncnc4)CC3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22N4O2S.C2HF3O2/c1-13-20-14(11-24-13)9-22-16-6-17(23-10-16)2-4-21(5-3-17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h7-8,11-12,16H,2-6,9-10H2,1H3;(H,6,7)
InChIKeyXHZOIOVQCBKDFZ-UHFFFAOYSA-N
XLogP3.22
TPSA97.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(3aS,5S,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127021963
(3aS,5R,7aS)-5-[(2-methyl-1,3-thiazol-4-yl)methoxymethyl]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127022811
(3R,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97475010
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97476639
(3S,5R)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 124807570
(3S,5S)-7-(5-fluoropyrimidin-2-yl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
CID 155825642
2-(5-Fluoropyrimidin-2-yl)-8-[(2-methyl-1,3-thiazol-4-yl)methoxy]-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155831727
N-(5-fluoropyrimidin-2-yl)-7-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-7-azaspiro[4.4]nonan-3-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832670
(1S,3aR,7aR)-5-(5-fluoropyrimidin-2-yl)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 155839514
(3R,3aR,6aR)-5-(5-fluoropyrimidin-2-yl)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]ethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155852511
4-(5-Fluoropyrimidin-2-yl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155854097
(3S,3aS,7aR)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-pyrimidin-2-yl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155863305

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155835671) is 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1nc(COC2COC3(CCN(c4cncnc4)CC3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is XHZOIOVQCBKDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S.C2HF3O2/c1-13-20-14(11-24-13)9-22-16-6-17(23-10-16)2-4-21(5-3-17)15-7-18-12-19-8-15;3-2(4,5)1(6)7/h7-8,11-12,16H,2-6,9-10H2,1H3;(H,6,7).
What are the key properties of 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 460.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-8-pyrimidin-5-yl-1-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155835671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).