(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

C19H27F3N2O5S — CID 155853905

IUPAC(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)n1
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-4-20-5-2-14(1)9-21-12-17-11-19(7-15(17)10-22-13-17)8-16-18-3-6-23-16;3-2(4,5)1(6)7/h3,6,14-15H,1-2,4-5,7-13H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyFONNMBUCGYEKOC-SSPJITILSA-N
MW452.50 g/mol
LogP2.67
Rot. Bonds6

About (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid

(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (PubChem CID 155853905) has the molecular formula C19H27F3N2O5S and a molecular weight of 452.50 g/mol. Its IUPAC name is (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
PubChem CID155853905
Molecular FormulaC19H27F3N2O5S
Molecular Weight452.50 g/mol
Exact Mass452.16
IUPAC Name(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)n1
InChIInChI=1S/C17H26N2O3S.C2HF3O2/c1-4-20-5-2-14(1)9-21-12-17-11-19(7-15(17)10-22-13-17)8-16-18-3-6-23-16;3-2(4,5)1(6)7/h3,6,14-15H,1-2,4-5,7-13H2;(H,6,7)/t15-,17-;/m1./s1
InChIKeyFONNMBUCGYEKOC-SSPJITILSA-N
XLogP2.67
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(Oxan-4-ylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745764
(3R,3aR,6aS)-3-(oxan-4-ylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023313
(3R,3aR,6aS)-3-(cyclopropylmethoxy)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole;2,2,2-trifluoroacetic acid
CID 127023506
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825673
2-[[(4R,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155832525
2-[[(4S,5R)-2-(cyclopropylmethyl)-4-(methoxymethyl)-2,7-diazaspiro[4.4]nonan-7-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155834241
1-[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155838193
2-[[(3aR,6aR)-5-(1,3-thiazol-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 155845551
2-[[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155852780
2-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155852870
2-[[(5R,9R)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155855967
2-[[(3aR,6aS)-1-(oxan-4-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155861252

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid (CID 155853905) is (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1csc(CN2C[C@@H]3COC[C@]3(COCC3CCOCC3)C2)n1.
What is the InChIKey of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
The InChIKey is FONNMBUCGYEKOC-SSPJITILSA-N. The full InChI is InChI=1S/C17H26N2O3S.C2HF3O2/c1-4-20-5-2-14(1)9-21-12-17-11-19(7-15(17)10-22-13-17)8-16-18-3-6-23-16;3-2(4,5)1(6)7/h3,6,14-15H,1-2,4-5,7-13H2;(H,6,7)/t15-,17-;/m1./s1.
What are the key properties of (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid?
(3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid has a molecular weight of 452.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(oxan-4-ylmethoxymethyl)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).