10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

C24H27F9N4O7S — CID 155851521

IUPAC10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C18H24N4OS.3C2HF3O2/c1-2-16(10-19-4-1)11-22-7-8-23-15-18(14-22)3-6-21(13-18)12-17-20-5-9-24-17;3*3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-15H2;3*(H,6,7)
InChIKeyUYMLMFFZMNGXCL-UHFFFAOYSA-N
MW686.55 g/mol
LogP4.16
Rot. Bonds4

About 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)

10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (PubChem CID 155851521) has the molecular formula C24H27F9N4O7S and a molecular weight of 686.55 g/mol. Its IUPAC name is 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
PubChem CID155851521
Molecular FormulaC24H27F9N4O7S
Molecular Weight686.55 g/mol
Exact Mass686.15
IUPAC Name10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1
InChIInChI=1S/C18H24N4OS.3C2HF3O2/c1-2-16(10-19-4-1)11-22-7-8-23-15-18(14-22)3-6-21(13-18)12-17-20-5-9-24-17;3*3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-15H2;3*(H,6,7)
InChIKeyUYMLMFFZMNGXCL-UHFFFAOYSA-N
XLogP4.16
TPSA153.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500686.55
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

10-[(4-Fluorophenyl)methyl]-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118745802
10-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2-pyridin-2-yl-7-oxa-2,10-diazaspiro[4.6]undecane;bis(2,2,2-trifluoroacetic acid)
CID 118746211
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
2-methyl-4-[[4-(oxolan-3-yl)-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepin-1-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747008
N-methyl-N-(pyridin-3-ylmethyl)-8-(1,3-thiazol-2-ylmethyl)-1-oxa-8-azaspiro[4.5]decan-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 118747069
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
2-[[3-(Methoxymethyl)-2-(pyridin-2-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 118747158
(2S,3R)-N-methyl-N-propan-2-yl-2-(pyridin-4-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-amine;tris(2,2,2-trifluoroacetic acid)
CID 127022523
(5aS,8aS)-7-[(3-methylthiophen-2-yl)methyl]-4-(pyridin-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;tris(2,2,2-trifluoroacetic acid)
CID 127022692
(4aR,7aR)-4-(pyridin-4-ylmethyl)-6-(1,3-thiazol-2-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;bis(2,2,2-trifluoroacetic acid)
CID 127023388
(5aR,9aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-8-(pyridin-2-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 127023390
4-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-(1,3-thiazol-2-ylmethyl)pyrrolidin-3-yl]morpholine;tris(2,2,2-trifluoroacetic acid)
CID 127023613

Frequently Asked Questions

What is the IUPAC name of 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) (CID 155851521) is 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;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.c1cncc(CN2CCOCC3(CCN(Cc4nccs4)C3)C2)c1.
What is the InChIKey of 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is UYMLMFFZMNGXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS.3C2HF3O2/c1-2-16(10-19-4-1)11-22-7-8-23-15-18(14-22)3-6-21(13-18)12-17-20-5-9-24-17;3*3-2(4,5)1(6)7/h1-2,4-5,9-10H,3,6-8,11-15H2;3*(H,6,7).
What are the key properties of 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid)?
10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 686.55 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(pyridin-3-ylmethyl)-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155851521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).