2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

C17H19F6N5O4S2 — CID 127023744

About 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)

2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023744) has the molecular formula C17H19F6N5O4S2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 127023744
• Molecular Formula: C17H19F6N5O4S2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 535.08
• IUPAC Name: 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C13H17N5S2.2C2HF3O2/c1-9-15-10(7-19-9)6-17-4-2-12-11(17)3-5-18(12)13-16-14-8-20-13;2*3-2(4,5)1(6)7/h7-8,11-12H,2-6H2,1H3;2*(H,6,7)/t11-,12+;;/m1../s1
• InChIKey: SRPBHHUICRDPAD-QBKBNCOFSA-N
• XLogP: 3.42
• TPSA: 119.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) (CID 127023744) is 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CC[C@H]3[C@H]2CCN3c2nncs2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SRPBHHUICRDPAD-QBKBNCOFSA-N. The full InChI is InChI=1S/C13H17N5S2.2C2HF3O2/c1-9-15-10(7-19-9)6-17-4-2-12-11(17)3-5-18(12)13-16-14-8-20-13;2*3-2(4,5)1(6)7/h7-8,11-12H,2-6H2,1H3;2*(H,6,7)/t11-,12+;;/m1../s1.

What are the key properties of 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid)?

2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3aS,6aR)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-1,3,4-thiadiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).