N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

C24H26F3N5S — CID 121405617

About N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine

N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 121405617) has the molecular formula C24H26F3N5S and a molecular weight of 473.57 g/mol. Its IUPAC name is N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• PubChem CID: 121405617
• Molecular Formula: C24H26F3N5S
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine
• SMILES: Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C4=NCCS4)cc(C(F)(F)F)c3)nc12
• InChI: InChI=1S/C24H26F3N5S/c1-15-6-4-7-19-20(15)30-21(31-22(19)28-8-5-10-32(2)3)16-12-17(23-29-9-11-33-23)14-18(13-16)24(25,26)27/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,28,30,31)
• InChIKey: FFUXCJRWRQELSU-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 53.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The IUPAC name of N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine (CID 121405617) is N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine.

What is the SMILES notation for N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The canonical SMILES for N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is Cc1cccc2c(NCCCN(C)C)nc(-c3cc(C4=NCCS4)cc(C(F)(F)F)c3)nc12.

What is the InChIKey of N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

The InChIKey is FFUXCJRWRQELSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5S/c1-15-6-4-7-19-20(15)30-21(31-22(19)28-8-5-10-32(2)3)16-12-17(23-29-9-11-33-23)14-18(13-16)24(25,26)27/h4,6-7,12-14H,5,8-11H2,1-3H3,(H,28,30,31).

What are the key properties of N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine?

N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 473.57 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-(4,5-dihydro-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]-8-methylquinazolin-4-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 121405617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).