(8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid

C26H28N6O3S — CID 169428836

About (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid

(8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid (PubChem CID 169428836) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid.

Molecular Properties

• Compound Name: (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid
• PubChem CID: 169428836
• Molecular Formula: C26H28N6O3S
• Molecular Weight: 504.62 g/mol
• Exact Mass: 504.19
• IUPAC Name: (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid
• SMILES: Cc1cc(-c2sc(NC(=O)N3CCN4CCC[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C)n1.O=CO
• InChI: InChI=1S/C25H26N6OS.CH2O2/c1-16-11-20(12-17(2)27-16)23-22(19-6-3-5-18(13-19)14-26)28-24(33-23)29-25(32)31-10-9-30-8-4-7-21(30)15-31;2-1-3/h3,5-6,11-13,21H,4,7-10,15H2,1-2H3,(H,28,29,32);1H,(H,2,3)/t21-;/m0./s1
• InChIKey: BEGJGCBLTGSLMV-BOXHHOBZSA-N
• XLogP: 4.37
• TPSA: 122.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.62
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid?

The IUPAC name of (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid (CID 169428836) is (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid.

What is the SMILES notation for (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid?

The canonical SMILES for (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid is Cc1cc(-c2sc(NC(=O)N3CCN4CCC[C@H]4C3)nc2-c2cccc(C#N)c2)cc(C)n1.O=CO.

What is the InChIKey of (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid?

The InChIKey is BEGJGCBLTGSLMV-BOXHHOBZSA-N. The full InChI is InChI=1S/C25H26N6OS.CH2O2/c1-16-11-20(12-17(2)27-16)23-22(19-6-3-5-18(13-19)14-26)28-24(33-23)29-25(32)31-10-9-30-8-4-7-21(30)15-31;2-1-3/h3,5-6,11-13,21H,4,7-10,15H2,1-2H3,(H,28,29,32);1H,(H,2,3)/t21-;/m0./s1.

What are the key properties of (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid?

(8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid has a molecular weight of 504.62 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-N-[4-(3-cyanophenyl)-5-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-2-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide;formic acid is sourced from PubChem (CID 169428836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).