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

C14H20F3N3O5S2 — CID 155825673

IUPACN-[[(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
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11;3-2(4,5)1(6)7/h2-3,10,14H,4-9H2,1H3;(H,6,7)/t10-,12+;/m1./s1
InChIKeyHEJHCHCLIKTRDB-IYJPBCIQSA-N
MW431.46 g/mol
LogP0.77
Rot. Bonds5

About 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

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 (PubChem CID 155825673) has the molecular formula C14H20F3N3O5S2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID155825673
Molecular FormulaC14H20F3N3O5S2
Molecular Weight431.46 g/mol
Exact Mass431.08
IUPAC NameN-[[(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
SMILESCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11;3-2(4,5)1(6)7/h2-3,10,14H,4-9H2,1H3;(H,6,7)/t10-,12+;/m1./s1
InChIKeyHEJHCHCLIKTRDB-IYJPBCIQSA-N
XLogP0.77
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 127023130
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825565
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-2-methoxyacetamide;2,2,2-trifluoroacetic acid
CID 155830018
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
N-[[(3S,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155845125
N-[[(3R,3aS,6aS)-5-(1,3-thiazol-2-ylmethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]cyclopropanesulfonamide;2,2,2-trifluoroacetic acid
CID 155850553
(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
10-Methylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155859953
10-Ethylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155861293
(3aR*,6aR*)-2-(methylsulfonyl)-5-(1,3-thiazol-2-ylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72863348
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]methanesulfonamide
CID 97420542
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]ethanesulfonamide
CID 97420596

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HEJHCHCLIKTRDB-IYJPBCIQSA-N. The full InChI is InChI=1S/C12H19N3O3S2.C2HF3O2/c1-20(16,17)14-7-12-8-15(4-10(12)6-18-9-12)5-11-13-2-3-19-11;3-2(4,5)1(6)7/h2-3,10,14H,4-9H2,1H3;(H,6,7)/t10-,12+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 431.46 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155825673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).