N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

C22H20F3N7O2S — CID 3810160

About N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide

N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 3810160) has the molecular formula C22H20F3N7O2S and a molecular weight of 503.51 g/mol. Its IUPAC name is N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3810160
• Molecular Formula: C22H20F3N7O2S
• Molecular Weight: 503.51 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
• SMILES: NC(=NNC(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1)c1cnccn1
• InChI: InChI=1S/C22H20F3N7O2S/c23-22(24,25)15-4-2-1-3-14(15)21(34)32-9-5-13(6-10-32)20-29-17(12-35-20)19(33)31-30-18(26)16-11-27-7-8-28-16/h1-4,7-8,11-13H,5-6,9-10H2,(H2,26,30)(H,31,33)
• InChIKey: NGSDYUMSYNVYMU-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 126.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.51
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 3810160) is N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is NC(=NNC(=O)c1csc(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1)c1cnccn1.

What is the InChIKey of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is NGSDYUMSYNVYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O2S/c23-22(24,25)15-4-2-1-3-14(15)21(34)32-9-5-13(6-10-32)20-29-17(12-35-20)19(33)31-30-18(26)16-11-27-7-8-28-16/h1-4,7-8,11-13H,5-6,9-10H2,(H2,26,30)(H,31,33).

What are the key properties of N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide?

N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 503.51 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[amino(pyrazin-2-yl)methylidene]amino]-2-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3810160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).