N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

C26H28N6O2S — CID 156853164

About N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide

N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (PubChem CID 156853164) has the molecular formula C26H28N6O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 156853164
• Molecular Formula: C26H28N6O2S
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.20
• IUPAC Name: N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide
• SMILES: CCc1cnc(NC(=O)C(C)c2cccc(-c3cnc(NC(=O)C=CCN(C)C)c(C#N)c3)c2)s1
• InChI: InChI=1S/C26H28N6O2S/c1-5-22-16-29-26(35-22)31-25(34)17(2)18-8-6-9-19(12-18)21-13-20(14-27)24(28-15-21)30-23(33)10-7-11-32(3)4/h6-10,12-13,15-17H,5,11H2,1-4H3,(H,28,30,33)(H,29,31,34)
• InChIKey: ZPXRXBCRPSLNKW-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 111.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide (CID 156853164) is N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is CCc1cnc(NC(=O)C(C)c2cccc(-c3cnc(NC(=O)C=CCN(C)C)c(C#N)c3)c2)s1.

What is the InChIKey of N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

The InChIKey is ZPXRXBCRPSLNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2S/c1-5-22-16-29-26(35-22)31-25(34)17(2)18-8-6-9-19(12-18)21-13-20(14-27)24(28-15-21)30-23(33)10-7-11-32(3)4/h6-10,12-13,15-17H,5,11H2,1-4H3,(H,28,30,33)(H,29,31,34).

What are the key properties of N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide?

N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 488.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyano-5-[3-[1-[(5-ethyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]phenyl]-2-pyridinyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 156853164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).