2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

C19H26F3N3O5S — CID 155845693

IUPAC2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2COC[C@]2(CC(=O)N2CCCCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-19-7-14-9-22-11-17(14,10-19)6-16(21)20-4-2-3-5-23-20;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyKWOWXTSKFJCJLN-CVLQQERVSA-N
MW465.49 g/mol
LogP2.48
Rot. Bonds4

About 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid

2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 155845693) has the molecular formula C19H26F3N3O5S and a molecular weight of 465.49 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID155845693
Molecular FormulaC19H26F3N3O5S
Molecular Weight465.49 g/mol
Exact Mass465.15
IUPAC Name2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1ncsc1CN1C[C@@H]2COC[C@]2(CC(=O)N2CCCCO2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-19-7-14-9-22-11-17(14,10-19)6-16(21)20-4-2-3-5-23-20;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1
InChIKeyKWOWXTSKFJCJLN-CVLQQERVSA-N
XLogP2.48
TPSA92.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[(3aS,6aR)-5-pyrimidin-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid
CID 155833234
N-[[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]benzamide
CID 97420725
[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-(1,2-oxazolidin-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 127023982
N-[[(3aR,6aR)-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155831045
(3aR,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-N-propan-2-yl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxamide
CID 97422247
3-[[(3aR,6aR)-5-[(5-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea;2,2,2-trifluoroacetic acid
CID 155835430
N-[[(3aR,6aR)-5-[(3-methylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155831643
2-[[(3aR,6aR)-5-(pyridin-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-1-pyrrolidin-1-ylethanone;2,2,2-trifluoroacetic acid
CID 171696450
[8-methyl-2-(1,3-thiazol-2-ylmethyl)-5-oxa-2,8-diazaspiro[3.5]nonan-7-yl]-(oxazinan-2-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155832141
N-[2-[2-[(4-methyl-1,3-thiazol-5-yl)methyl]-5-oxa-2-azaspiro[3.4]octan-8-yl]ethyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 171692375
(3R,5S)-3-ethoxy-9-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-oxa-9-azaspiro[4.5]decane;2,2,2-trifluoroacetic acid
CID 127023477
(3aS,6aR)-5-[(2-methoxyphenyl)methyl]-3a-(morpholin-4-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155837555

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid (CID 155845693) is 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1ncsc1CN1C[C@@H]2COC[C@]2(CC(=O)N2CCCCO2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is KWOWXTSKFJCJLN-CVLQQERVSA-N. The full InChI is InChI=1S/C17H25N3O3S.C2HF3O2/c1-13-15(24-12-18-13)8-19-7-14-9-22-11-17(14,10-19)6-16(21)20-4-2-3-5-23-20;3-2(4,5)1(6)7/h12,14H,2-11H2,1H3;(H,6,7)/t14-,17+;/m1./s1.
What are the key properties of 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid?
2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 465.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-(oxazinan-2-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155845693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).