[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

C16H22F3N3O4S — CID 155828124

IUPAC[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2cscn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)12-7-17(14(18)11-8-20-9-15-11)6-10-4-3-5-19-13(10)12;3-2(4,5)1(6)7/h8-10,12-13H,3-7H2,1-2H3;(H,6,7)/t10-,12+,13-;/m0./s1
InChIKeyVEEABWNAFFZMLU-QSXPGGQMSA-N
MW409.43 g/mol
LogP1.96
Rot. Bonds2

About [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid

[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155828124) has the molecular formula C16H22F3N3O4S and a molecular weight of 409.43 g/mol. Its IUPAC name is [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155828124
Molecular FormulaC16H22F3N3O4S
Molecular Weight409.43 g/mol
Exact Mass409.13
IUPAC Name[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
SMILESCN(C)[C@@H]1CN(C(=O)c2cscn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)12-7-17(14(18)11-8-20-9-15-11)6-10-4-3-5-19-13(10)12;3-2(4,5)1(6)7/h8-10,12-13H,3-7H2,1-2H3;(H,6,7)/t10-,12+,13-;/m0./s1
InChIKeyVEEABWNAFFZMLU-QSXPGGQMSA-N
XLogP1.96
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

N-[(4aS,8R,8aS)-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]-2-cyclopropylacetamide;2,2,2-trifluoroacetic acid
CID 127021406
(4aS,8R,8aS)-N-methyl-6-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-propan-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127021489
[(2R)-2-[(4,4-difluoropiperidin-1-yl)methyl]-1-oxa-7-azaspiro[3.5]nonan-7-yl]-(1,3-thiazol-4-yl)methanone
CID 124231375
[9-(Cyclopentylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155823690
[(4aS,8R,8aS)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824060
[9-(Oxolan-3-yl)-3,9-diazaspiro[5.5]undecan-3-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155827062
[2-(Cyclopropylmethoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830160
[3-(Cyclopropylmethoxymethyl)-2-methyl-2,8-diazaspiro[4.5]decan-8-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155830186
[(4aS,8R,8aS)-8-[methyl(propan-2-yl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155835300
1-[(4aS,8R,8aS)-6-[(4-methyl-1,3-thiazol-2-yl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-yl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155837030
(1-Methyl-4-oxa-1,9-diazaspiro[5.5]undecan-9-yl)-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155837228
[2-(Methoxymethyl)-1-methyl-1,8-diazaspiro[4.5]decan-8-yl]-(2-methyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155838073

Frequently Asked Questions

What is the IUPAC name of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid (CID 155828124) is [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is CN(C)[C@@H]1CN(C(=O)c2cscn2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is VEEABWNAFFZMLU-QSXPGGQMSA-N. The full InChI is InChI=1S/C14H21N3O2S.C2HF3O2/c1-16(2)12-7-17(14(18)11-8-20-9-15-11)6-10-4-3-5-19-13(10)12;3-2(4,5)1(6)7/h8-10,12-13H,3-7H2,1-2H3;(H,6,7)/t10-,12+,13-;/m0./s1.
What are the key properties of [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid?
[(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 409.43 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8R,8aS)-8-(dimethylamino)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).