(E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide

C24H22F3N7O2S — CID 159910823

About (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide

(E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide (PubChem CID 159910823) has the molecular formula C24H22F3N7O2S and a molecular weight of 529.55 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide
• PubChem CID: 159910823
• Molecular Formula: C24H22F3N7O2S
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.15
• IUPAC Name: (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide
• SMILES: [C-]#[N+]c1cc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cnc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C24H22F3N7O2S/c1-14(22(36)33-23-31-13-19(37-23)24(25,26)27)15-8-16(11-29-10-15)17-9-18(28-2)21(30-12-17)32-20(35)6-5-7-34(3)4/h5-6,8-14H,7H2,1,3-4H3,(H,30,32,35)(H,31,33,36)/b6-5+
• InChIKey: NXDZZZSHASIYME-AATRIKPKSA-N
• XLogP: 4.97
• TPSA: 104.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide (CID 159910823) is (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide is [C-]#[N+]c1cc(-c2cncc(C(C)C(=O)Nc3ncc(C(F)(F)F)s3)c2)cnc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide?

The InChIKey is NXDZZZSHASIYME-AATRIKPKSA-N. The full InChI is InChI=1S/C24H22F3N7O2S/c1-14(22(36)33-23-31-13-19(37-23)24(25,26)27)15-8-16(11-29-10-15)17-9-18(28-2)21(30-12-17)32-20(35)6-5-7-34(3)4/h5-6,8-14H,7H2,1,3-4H3,(H,30,32,35)(H,31,33,36)/b6-5+.

What are the key properties of (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide?

(E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide has a molecular weight of 529.55 g/mol, XLogP of 4.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[3-isocyano-5-[5-[1-oxo-1-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]propan-2-yl]-3-pyridinyl]-2-pyridinyl]but-2-enamide is sourced from PubChem (CID 159910823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).