(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid

C15H23F3N4O4S2 — CID 155829574

IUPAC(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S2.C2HF3O2/c1-15(2)21(18,19)17-5-3-11-7-16(8-12(11)9-17)10-13-14-4-6-20-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyIPVBDSBPBHOBMG-MNMPKAIFSA-N
MW444.50 g/mol
LogP1.34
Rot. Bonds4

About (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid

(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 155829574) has the molecular formula C15H23F3N4O4S2 and a molecular weight of 444.50 g/mol. Its IUPAC name is (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
PubChem CID155829574
Molecular FormulaC15H23F3N4O4S2
Molecular Weight444.50 g/mol
Exact Mass444.11
IUPAC Name(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
SMILESCN(C)S(=O)(=O)N1CC[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H22N4O2S2.C2HF3O2/c1-15(2)21(18,19)17-5-3-11-7-16(8-12(11)9-17)10-13-14-4-6-20-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1
InChIKeyIPVBDSBPBHOBMG-MNMPKAIFSA-N
XLogP1.34
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;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-[(1-Methylsulfonyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742885
2-[(1-Methylsulfonyl-1,7-diazaspiro[4.4]nonan-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118742894
2-[[1-(Cyclopropylmethyl)-1,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745765
2-[[(4aR,7aR)-6-methylsulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 127022741
2-[[2-(Cyclopropylmethyl)-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155829781
N-[[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methyl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155832389
2-[[2-(3-Methylbutyl)-2,7-diazaspiro[4.5]decan-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 155839986
1-[(2S,3aR,7aS)-1-methyl-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-2-yl]-N,N-dimethylmethanamine;tris(2,2,2-trifluoroacetic acid)
CID 155847336
2-[(3aR,7aR)-4-oxo-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-5-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 155853973
1-[(3aR,4R,7aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155858010
2-[[(3aR,4R,7aS)-4-[(4-methylpiperazin-1-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]methyl]-1,3-thiazole;tris(2,2,2-trifluoroacetic acid)
CID 155858032
2-[(1-Methyl-1,8-diazaspiro[4.5]decan-8-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 155858050

Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid (CID 155829574) is (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid is CN(C)S(=O)(=O)N1CC[C@@H]2CN(Cc3nccs3)C[C@@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is IPVBDSBPBHOBMG-MNMPKAIFSA-N. The full InChI is InChI=1S/C13H22N4O2S2.C2HF3O2/c1-15(2)21(18,19)17-5-3-11-7-16(8-12(11)9-17)10-13-14-4-6-20-13;3-2(4,5)1(6)7/h4,6,11-12H,3,5,7-10H2,1-2H3;(H,6,7)/t11-,12-;/m1./s1.
What are the key properties of (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid?
(3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.50 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-N,N-dimethyl-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).