4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

C26H27ClF3N5S — CID 58911064

About 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine

4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (PubChem CID 58911064) has the molecular formula C26H27ClF3N5S and a molecular weight of 534.05 g/mol. Its IUPAC name is 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
• PubChem CID: 58911064
• Molecular Formula: C26H27ClF3N5S
• Molecular Weight: 534.05 g/mol
• Exact Mass: 533.16
• IUPAC Name: 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine
• SMILES: CCN(CCCl)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3C(F)(F)F)c(C)s2)c(C)c1
• InChI: InChI=1S/C26H27ClF3N5S/c1-5-34(11-10-27)19-7-9-23(16(2)12-19)32-25-33-24(18(4)36-25)21-8-6-20(13-22(21)26(28,29)30)35-14-17(3)31-15-35/h6-9,12-15H,5,10-11H2,1-4H3,(H,32,33)
• InChIKey: CQZHHOQZJCRFCA-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 45.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.05
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?

The IUPAC name of 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine (CID 58911064) is 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is CCN(CCCl)c1ccc(Nc2nc(-c3ccc(-n4cnc(C)c4)cc3C(F)(F)F)c(C)s2)c(C)c1.

What is the InChIKey of 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?

The InChIKey is CQZHHOQZJCRFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5S/c1-5-34(11-10-27)19-7-9-23(16(2)12-19)32-25-33-24(18(4)36-25)21-8-6-20(13-22(21)26(28,29)30)35-14-17(3)31-15-35/h6-9,12-15H,5,10-11H2,1-4H3,(H,32,33).

What are the key properties of 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine?

4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine has a molecular weight of 534.05 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-chloroethyl)-4-N-ethyl-2-methyl-1-N-[5-methyl-4-[4-(4-methylimidazol-1-yl)-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 58911064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).