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

C21H23F6N3O6S — CID 155862353

IUPAC2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S.2C2HF3O2/c1-13-15(23-12-19-13)9-20-10-17(11-20)8-14(5-7-21-17)22-16-4-2-3-6-18-16;2*3-2(4,5)1(6)7/h2-4,6,12,14H,5,7-11H2,1H3;2*(H,6,7)
InChIKeyZIOJHKSYANPXLX-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.93
Rot. Bonds4

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

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155862353) has the molecular formula C21H23F6N3O6S and a molecular weight of 559.49 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155862353
Molecular FormulaC21H23F6N3O6S
Molecular Weight559.49 g/mol
Exact Mass559.12
IUPAC Name2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21N3O2S.2C2HF3O2/c1-13-15(23-12-19-13)9-20-10-17(11-20)8-14(5-7-21-17)22-16-4-2-3-6-18-16;2*3-2(4,5)1(6)7/h2-4,6,12,14H,5,7-11H2,1H3;2*(H,6,7)
InChIKeyZIOJHKSYANPXLX-UHFFFAOYSA-N
XLogP3.93
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155851906
2-[(1-ethylpyrazol-4-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 171695335
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-(2-pyrimidin-2-yloxyethyl)-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155859698
1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)butan-1-one;2,2,2-trifluoroacetic acid
CID 155868688
2-cyclopropyl-1-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155869247
2-propylsulfonyl-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155865494
(5R,9S)-2-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-pyridin-2-yl-6-oxa-2-azaspiro[4.5]decan-9-amine;bis(2,2,2-trifluoroacetic acid)
CID 155847801
(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)-(thian-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155839005
2-[(2-methylphenyl)methyl]-8-pyrimidin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;2,2,2-trifluoroacetic acid
CID 155860800
2-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-pyrazin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155847642
(2-methoxy-3-pyridinyl)-(8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155827055
(4aS,7S,7aR)-4-[(4-methyl-1,3-thiazol-5-yl)methyl]-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155849848

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) (CID 155862353) is 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC2(CC(Oc3ccccn3)CCO2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZIOJHKSYANPXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.2C2HF3O2/c1-13-15(23-12-19-13)9-20-10-17(11-20)8-14(5-7-21-17)22-16-4-2-3-6-18-16;2*3-2(4,5)1(6)7/h2-4,6,12,14H,5,7-11H2,1H3;2*(H,6,7).
What are the key properties of 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid)?
2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-thiazol-5-yl)methyl]-8-pyridin-2-yloxy-5-oxa-2-azaspiro[3.5]nonane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155862353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).