3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide

C23H22N4O3S — CID 55778678

About 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide

3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide (PubChem CID 55778678) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 55778678
• Molecular Formula: C23H22N4O3S
• Molecular Weight: 434.52 g/mol
• Exact Mass: 434.14
• IUPAC Name: 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide
• SMILES: Cc1nc(COc2ccc(C=CC(=O)Nc3cccc(N4CCNC4=O)c3)cc2)cs1
• InChI: InChI=1S/C23H22N4O3S/c1-16-25-19(15-31-16)14-30-21-8-5-17(6-9-21)7-10-22(28)26-18-3-2-4-20(13-18)27-12-11-24-23(27)29/h2-10,13,15H,11-12,14H2,1H3,(H,24,29)(H,26,28)
• InChIKey: UBIWIHIHGNJCBM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.52
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
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 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide (CID 55778678) is 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide.

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

The canonical SMILES for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide is Cc1nc(COc2ccc(C=CC(=O)Nc3cccc(N4CCNC4=O)c3)cc2)cs1.

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

The InChIKey is UBIWIHIHGNJCBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-16-25-19(15-31-16)14-30-21-8-5-17(6-9-21)7-10-22(28)26-18-3-2-4-20(13-18)27-12-11-24-23(27)29/h2-10,13,15H,11-12,14H2,1H3,(H,24,29)(H,26,28).

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

3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide has a molecular weight of 434.52 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-[3-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 55778678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).