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

C21H26F3N3O4S — CID 155850077

IUPAC8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CC1)COC(COc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c1-15-18(25-14-21-15)11-22-7-4-19(5-8-22)9-17(24-13-19)12-23-16-3-2-6-20-10-16;3-2(4,5)1(6)7/h2-3,6,10,14,17H,4-5,7-9,11-13H2,1H3;(H,6,7)
InChIKeyHCFIJCYEDDOUHX-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.93
Rot. Bonds5

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

8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (PubChem CID 155850077) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
PubChem CID155850077
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1CCC2(CC1)COC(COc1cccnc1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N3O2S.C2HF3O2/c1-15-18(25-14-21-15)11-22-7-4-19(5-8-22)9-17(24-13-19)12-23-16-3-2-6-20-10-16;3-2(4,5)1(6)7/h2-3,6,10,14,17H,4-5,7-9,11-13H2,1H3;(H,6,7)
InChIKeyHCFIJCYEDDOUHX-UHFFFAOYSA-N
XLogP3.93
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

3-(pyridin-3-yloxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 155852908
(3S)-8-[(6-methyl-2-pyridinyl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97418316
6-[(4-methyl-1,3-thiazol-5-yl)methyl]-4a-(pyridin-3-yloxymethyl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155827960
(3S)-3-(cyclopropylmethoxymethyl)-8-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-oxa-8-azaspiro[4.5]decane
CID 97476713
8-(pyridin-2-ylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 131646237
(3R)-8-(furan-2-ylmethyl)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane
CID 97418304
3-(pyridin-2-ylmethoxymethyl)-8-(pyridin-3-ylmethyl)-2-oxa-8-azaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155833160
8-[(4-methyl-1,3-thiazol-5-yl)methyl]-4-[2-(pyridin-3-ylmethoxy)ethyl]-1-oxa-8-azaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155868970
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155847233
(4aS,7R,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-3-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155832719
(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155829724
2-cyclopentyl-1-[(3S)-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]ethanone
CID 97418347

Frequently Asked Questions

What is the IUPAC name of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The IUPAC name of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid (CID 155850077) is 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1CCC2(CC1)COC(COc1cccnc1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
The InChIKey is HCFIJCYEDDOUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S.C2HF3O2/c1-15-18(25-14-21-15)11-22-7-4-19(5-8-22)9-17(24-13-19)12-23-16-3-2-6-20-10-16;3-2(4,5)1(6)7/h2-3,6,10,14,17H,4-5,7-9,11-13H2,1H3;(H,6,7).
What are the key properties of 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid?
8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid has a molecular weight of 473.52 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-3-yloxymethyl)-2-oxa-8-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155850077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).