3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one

C23H26N2OS — CID 3645010

About 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one

3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one (PubChem CID 3645010) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
• PubChem CID: 3645010
• Molecular Formula: C23H26N2OS
• Molecular Weight: 378.54 g/mol
• Exact Mass: 378.18
• IUPAC Name: 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one
• SMILES: CC(C)(C)c1ccc(C=CC(=O)c2ccc(NC3=NCCCS3)cc2)cc1
• InChI: InChI=1S/C23H26N2OS/c1-23(2,3)19-10-5-17(6-11-19)7-14-21(26)18-8-12-20(13-9-18)25-22-24-15-4-16-27-22/h5-14H,4,15-16H2,1-3H3,(H,24,25)
• InChIKey: NPOWANFXRLTQMC-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one?

The IUPAC name of 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one (CID 3645010) is 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one.

What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one?

The canonical SMILES for 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)c2ccc(NC3=NCCCS3)cc2)cc1.

What is the InChIKey of 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one?

The InChIKey is NPOWANFXRLTQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-23(2,3)19-10-5-17(6-11-19)7-14-21(26)18-8-12-20(13-9-18)25-22-24-15-4-16-27-22/h5-14H,4,15-16H2,1-3H3,(H,24,25).

What are the key properties of 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one?

3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one has a molecular weight of 378.54 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-tert-butylphenyl)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 3645010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).