1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine

C27H26N6S — CID 58910776

About 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine

1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 58910776) has the molecular formula C27H26N6S and a molecular weight of 466.61 g/mol. Its IUPAC name is 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine
• PubChem CID: 58910776
• Molecular Formula: C27H26N6S
• Molecular Weight: 466.61 g/mol
• Exact Mass: 466.19
• IUPAC Name: 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine
• SMILES: CCc1ccc(C)nc1Nc1ccc(C)c(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c1
• InChI: InChI=1S/C27H26N6S/c1-4-20-7-6-19(3)29-26(20)30-22-10-5-18(2)24(15-22)31-27-32-25(16-34-27)21-8-11-23(12-9-21)33-14-13-28-17-33/h5-17H,4H2,1-3H3,(H,29,30)(H,31,32)
• InChIKey: SZFACAKUAFWNNU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 67.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.61
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine?

The IUPAC name of 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine (CID 58910776) is 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine.

What is the SMILES notation for 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine?

The canonical SMILES for 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine is CCc1ccc(C)nc1Nc1ccc(C)c(Nc2nc(-c3ccc(-n4ccnc4)cc3)cs2)c1.

What is the InChIKey of 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine?

The InChIKey is SZFACAKUAFWNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6S/c1-4-20-7-6-19(3)29-26(20)30-22-10-5-18(2)24(15-22)31-27-32-25(16-34-27)21-8-11-23(12-9-21)33-14-13-28-17-33/h5-17H,4H2,1-3H3,(H,29,30)(H,31,32).

What are the key properties of 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine?

1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 466.61 g/mol, XLogP of 7.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(3-ethyl-6-methyl-2-pyridinyl)-3-N-[4-(4-imidazol-1-ylphenyl)-1,3-thiazol-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 58910776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).