N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

C21H20BrN3O2S — CID 72684533

About N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide

N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (PubChem CID 72684533) has the molecular formula C21H20BrN3O2S and a molecular weight of 458.38 g/mol. Its IUPAC name is N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• PubChem CID: 72684533
• Molecular Formula: C21H20BrN3O2S
• Molecular Weight: 458.38 g/mol
• Exact Mass: 457.05
• IUPAC Name: N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
• SMILES: CCN(C(=O)C=Cc1ccc(OCc2csc(C)n2)cc1)c1ccc(Br)cn1
• InChI: InChI=1S/C21H20BrN3O2S/c1-3-25(20-10-7-17(22)12-23-20)21(26)11-6-16-4-8-19(9-5-16)27-13-18-14-28-15(2)24-18/h4-12,14H,3,13H2,1-2H3
• InChIKey: RCSKPPMHHXDLFZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.38
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The IUPAC name of N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide (CID 72684533) is N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The canonical SMILES for N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is CCN(C(=O)C=Cc1ccc(OCc2csc(C)n2)cc1)c1ccc(Br)cn1.

What is the InChIKey of N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

The InChIKey is RCSKPPMHHXDLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2S/c1-3-25(20-10-7-17(22)12-23-20)21(26)11-6-16-4-8-19(9-5-16)27-13-18-14-28-15(2)24-18/h4-12,14H,3,13H2,1-2H3.

What are the key properties of N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide?

N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide has a molecular weight of 458.38 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-pyridinyl)-N-ethyl-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 72684533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).