[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

C17H22F3N3O5S — CID 155834875

IUPAC[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3nccs3)C[C@H]21)N1CCCO1
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c19-15(18-3-1-4-21-18)13-10-20-9-11-6-17(7-12(11)13)8-14-16-2-5-22-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyOOPPUQBAHJJZGZ-GMSSCWEGSA-N
MW437.44 g/mol
LogP1.63
Rot. Bonds3

About [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155834875) has the molecular formula C17H22F3N3O5S and a molecular weight of 437.44 g/mol. Its IUPAC name is [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155834875
Molecular FormulaC17H22F3N3O5S
Molecular Weight437.44 g/mol
Exact Mass437.12
IUPAC Name[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3nccs3)C[C@H]21)N1CCCO1
InChIInChI=1S/C15H21N3O3S.C2HF3O2/c19-15(18-3-1-4-21-18)13-10-20-9-11-6-17(7-12(11)13)8-14-16-2-5-22-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12-,13+;/m1./s1
InChIKeyOOPPUQBAHJJZGZ-GMSSCWEGSA-N
XLogP1.63
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.44
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

[(3aS,4R,7aS)-6-(1,3-thiazol-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-4-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 127023200
[(3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridin-3a-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824214
Pyrrolidin-1-yl-[2-(1,3-thiazol-2-ylmethyl)-8-oxa-2-azaspiro[4.5]decan-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155824801
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155825014
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(1,2-oxazolidin-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155825117
[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(oxazinan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155828353
[(3aR,7S,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-pyrrolidin-1-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155835338
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 155837943
2-(2-Methoxyethyl)-4-(methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155838006
1-[[(3S,3aR,7aR)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 155841191
2-(Cyclopropylmethyl)-4-(methoxymethyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one;2,2,2-trifluoroacetic acid
CID 155843608
2-[(3aR,7S,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155845440

Frequently Asked Questions

What is the IUPAC name of [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid (CID 155834875) is [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1COC[C@H]2CN(Cc3nccs3)C[C@H]21)N1CCCO1.
What is the InChIKey of [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is OOPPUQBAHJJZGZ-GMSSCWEGSA-N. The full InChI is InChI=1S/C15H21N3O3S.C2HF3O2/c19-15(18-3-1-4-21-18)13-10-20-9-11-6-17(7-12(11)13)8-14-16-2-5-22-14;3-2(4,5)1(6)7/h2,5,11-13H,1,3-4,6-10H2;(H,6,7)/t11-,12-,13+;/m1./s1.
What are the key properties of [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 437.44 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7R,7aR)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155834875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).