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

C15H22F3N3O5S2 — CID 155825565

IUPACN-[[(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
SMILESCCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-2-21(17,18)15-8-13-9-16(5-11(13)7-19-10-13)6-12-14-3-4-20-12;3-2(4,5)1(6)7/h3-4,11,15H,2,5-10H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyJPBAUSOEDSYWHD-YLAFAASESA-N
MW445.49 g/mol
LogP1.16
Rot. Bonds6

About 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

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 (PubChem CID 155825565) has the molecular formula C15H22F3N3O5S2 and a molecular weight of 445.49 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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155825565
Molecular FormulaC15H22F3N3O5S2
Molecular Weight445.49 g/mol
Exact Mass445.10
IUPAC NameN-[[(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
SMILESCCS(=O)(=O)NC[C@]12COC[C@H]1CN(Cc1nccs1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H21N3O3S2.C2HF3O2/c1-2-21(17,18)15-8-13-9-16(5-11(13)7-19-10-13)6-12-14-3-4-20-12;3-2(4,5)1(6)7/h3-4,11,15H,2,5-10H2,1H3;(H,6,7)/t11-,13+;/m1./s1
InChIKeyJPBAUSOEDSYWHD-YLAFAASESA-N
XLogP1.16
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
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
10-Cyclopropylsulfonyl-2-(1,3-thiazol-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane;2,2,2-trifluoroacetic acid
CID 155845327
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
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
N-[[(3aS,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]cyclopropanesulfonamide
CID 97474247

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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid (CID 155825565) is 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.
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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid is CCS(=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]ethanesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is JPBAUSOEDSYWHD-YLAFAASESA-N. The full InChI is InChI=1S/C13H21N3O3S2.C2HF3O2/c1-2-21(17,18)15-8-13-9-16(5-11(13)7-19-10-13)6-12-14-3-4-20-12;3-2(4,5)1(6)7/h3-4,11,15H,2,5-10H2,1H3;(H,6,7)/t11-,13+;/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]ethanesulfonamide;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]ethanesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 445.49 g/mol, XLogP of 1.16, 6 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]ethanesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155825565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).