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

C18H24F3N3O5S — CID 155841293

IUPAC[(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CO[C@@H]2CCN(Cc3nccs3)C[C@@H]2C1)N1CCCO1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-4-1-6-22-19)13-8-12-9-18(5-2-14(12)21-11-13)10-15-17-3-7-23-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyYJEIINAGAYRGNY-NPTJMSEESA-N
MW451.47 g/mol
LogP2.17
Rot. Bonds3

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

[(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155841293) has the molecular formula C18H24F3N3O5S and a molecular weight of 451.47 g/mol. Its IUPAC name is [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155841293
Molecular FormulaC18H24F3N3O5S
Molecular Weight451.47 g/mol
Exact Mass451.14
IUPAC Name[(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@@H]1CO[C@@H]2CCN(Cc3nccs3)C[C@@H]2C1)N1CCCO1
InChIInChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-4-1-6-22-19)13-8-12-9-18(5-2-14(12)21-11-13)10-15-17-3-7-23-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1
InChIKeyYJEIINAGAYRGNY-NPTJMSEESA-N
XLogP2.17
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155841293) is [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@@H]1CO[C@@H]2CCN(Cc3nccs3)C[C@@H]2C1)N1CCCO1.
What is the InChIKey of [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is YJEIINAGAYRGNY-NPTJMSEESA-N. The full InChI is InChI=1S/C16H23N3O3S.C2HF3O2/c20-16(19-4-1-6-22-19)13-8-12-9-18(5-2-14(12)21-11-13)10-15-17-3-7-23-15;3-2(4,5)1(6)7/h3,7,12-14H,1-2,4-6,8-11H2;(H,6,7)/t12-,13-,14+;/m0./s1.
What are the key properties of [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 451.47 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aS,8aR)-6-(1,3-thiazol-2-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-3-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155841293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).