1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid

C16H17F3N4O3S2 — CID 171673274

IUPAC1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1
InChIInChI=1S/C14H16N4OS2.C2HF3O2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13;3-2(4,5)1(6)7/h1-2,8-11H,3-7H2;(H,6,7)
InChIKeyINOGWSRGMSCYJO-UHFFFAOYSA-N
MW434.47 g/mol
LogP2.44
Rot. Bonds3

About 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid

1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 171673274) has the molecular formula C16H17F3N4O3S2 and a molecular weight of 434.47 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID171673274
Molecular FormulaC16H17F3N4O3S2
Molecular Weight434.47 g/mol
Exact Mass434.07
IUPAC Name1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1
InChIInChI=1S/C14H16N4OS2.C2HF3O2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13;3-2(4,5)1(6)7/h1-2,8-11H,3-7H2;(H,6,7)
InChIKeyINOGWSRGMSCYJO-UHFFFAOYSA-N
XLogP2.44
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(3aS,6aR)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone
CID 97453025
1,3-Thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[3.4]octan-7-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745101
1,3-Thiazol-4-yl-[8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
CID 118745114
N-[[(3aR,6aR)-5-(1,3-thiazol-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 127024028
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-(1,3-thiazol-2-ylmethyl)-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,2]thiazole 1,1-dioxide;2,2,2-trifluoroacetic acid
CID 155835187
[2-(Cyclopentylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155844021
1,3-Thiazol-4-yl-[2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155852853
[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155859268
(3aR,6aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155860291
[(3aR,7aS)-2-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-(1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155868961
[(3aR,6aS)-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 171673172
(3aS,6aR)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(1,3-thiazol-2-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 171673176

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid (CID 171673274) is 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1cscn1)N1CC2CN(Cc3nccs3)CC2C1.
What is the InChIKey of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is INOGWSRGMSCYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS2.C2HF3O2/c19-14(12-8-20-9-16-12)18-5-10-3-17(4-11(10)6-18)7-13-15-1-2-21-13;3-2(4,5)1(6)7/h1-2,8-11H,3-7H2;(H,6,7).
What are the key properties of 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid?
1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 434.47 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-[2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171673274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).