(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

C18H22F3N3O4S2 — CID 155847228

IUPAC(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S2.C2HF3O2/c1-12-18-13(10-23-12)8-20-14-6-16(21-9-14)2-4-19(11-16)7-15-17-3-5-22-15;3-2(4,5)1(6)7/h3,5,10,14H,2,4,6-9,11H2,1H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeyKOLXGNQXPWWKAD-XMZRARIVSA-N
MW465.52 g/mol
LogP3.49
Rot. Bonds5

About (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid

(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155847228) has the molecular formula C18H22F3N3O4S2 and a molecular weight of 465.52 g/mol. Its IUPAC name is (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155847228
Molecular FormulaC18H22F3N3O4S2
Molecular Weight465.52 g/mol
Exact Mass465.10
IUPAC Name(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(CO[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H21N3O2S2.C2HF3O2/c1-12-18-13(10-23-12)8-20-14-6-16(21-9-14)2-4-19(11-16)7-15-17-3-5-22-15;3-2(4,5)1(6)7/h3,5,10,14H,2,4,6-9,11H2,1H3;(H,6,7)/t14-,16+;/m1./s1
InChIKeyKOLXGNQXPWWKAD-XMZRARIVSA-N
XLogP3.49
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.52
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155842781
(3R,5S)-3-[(6-methyl-2-pyridinyl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane
CID 97420018
(3R,5S)-3-pyridin-3-yloxy-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828448
(3S,5S)-7-(1H-imidazol-5-ylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 97394350
7-[(1-methylpyrazol-4-yl)methyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane
CID 134071062
4,9-bis(1,3-thiazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecane;bis(2,2,2-trifluoroacetic acid)
CID 155853847
(3S,5S)-3-(pyridin-3-ylmethoxy)-7-(pyridin-3-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 155863457
(2S)-1-[(3S,5R)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-9-azaspiro[4.5]decan-9-yl]propan-2-ol
CID 124809869
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(1,3-thiazol-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane
CID 97419554
(3R,5S)-7-[(2-methoxy-3-pyridinyl)methyl]-3-(pyridin-2-ylmethoxy)-1-oxa-7-azaspiro[4.4]nonane;tris(2,2,2-trifluoroacetic acid)
CID 127023936
(3S,5S)-9-[(3-methylthiophen-2-yl)methyl]-3-(pyridin-4-ylmethoxy)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155835478
(3R,5S)-3-(pyridin-2-ylmethoxy)-9-(pyridin-2-ylmethyl)-1-oxa-9-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 171694988

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155847228) is (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1nc(CO[C@H]2CO[C@@]3(CCN(Cc4nccs4)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is KOLXGNQXPWWKAD-XMZRARIVSA-N. The full InChI is InChI=1S/C16H21N3O2S2.C2HF3O2/c1-12-18-13(10-23-12)8-20-14-6-16(21-9-14)2-4-19(11-16)7-15-17-3-5-22-15;3-2(4,5)1(6)7/h3,5,10,14H,2,4,6-9,11H2,1H3;(H,6,7)/t14-,16+;/m1./s1.
What are the key properties of (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
(3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 465.52 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-7-(1,3-thiazol-2-ylmethyl)-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).