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

C19H27F3N2O4S — CID 155856400

IUPAC7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2COC3(CCN(CC4CCC4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13-18-15(11-22-13)9-20-16-7-17(21-10-16)5-6-19(12-17)8-14-3-2-4-14;3-2(4,5)1(6)7/h11,14,16H,2-10,12H2,1H3;(H,6,7)
InChIKeyHFSGLLXZFDJBKK-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.63
Rot. Bonds5

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

7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (PubChem CID 155856400) has the molecular formula C19H27F3N2O4S and a molecular weight of 436.50 g/mol. Its IUPAC name is 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
PubChem CID155856400
Molecular FormulaC19H27F3N2O4S
Molecular Weight436.50 g/mol
Exact Mass436.16
IUPAC Name7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid
SMILESCc1nc(COC2COC3(CCN(CC4CCC4)C3)C2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H26N2O2S.C2HF3O2/c1-13-18-15(11-22-13)9-20-16-7-17(21-10-16)5-6-19(12-17)8-14-3-2-4-14;3-2(4,5)1(6)7/h11,14,16H,2-10,12H2,1H3;(H,6,7)
InChIKeyHFSGLLXZFDJBKK-UHFFFAOYSA-N
XLogP3.63
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid (CID 155856400) is 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is Cc1nc(COC2COC3(CCN(CC4CCC4)C3)C2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
The InChIKey is HFSGLLXZFDJBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2S.C2HF3O2/c1-13-18-15(11-22-13)9-20-16-7-17(21-10-16)5-6-19(12-17)8-14-3-2-4-14;3-2(4,5)1(6)7/h11,14,16H,2-10,12H2,1H3;(H,6,7).
What are the key properties of 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid?
7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid has a molecular weight of 436.50 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclobutylmethyl)-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]-1-oxa-7-azaspiro[4.4]nonane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155856400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).