2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine

C21H21N5OS2 — CID 21358528

About 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine

2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine (PubChem CID 21358528) has the molecular formula C21H21N5OS2 and a molecular weight of 423.57 g/mol. Its IUPAC name is 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine
• PubChem CID: 21358528
• Molecular Formula: C21H21N5OS2
• Molecular Weight: 423.57 g/mol
• Exact Mass: 423.12
• IUPAC Name: 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine
• SMILES: COc1ccc(-c2csc(-c3sc(Nc4ccc(N(C)C)cc4)nc3N)n2)cc1
• InChI: InChI=1S/C21H21N5OS2/c1-26(2)15-8-6-14(7-9-15)23-21-25-19(22)18(29-21)20-24-17(12-28-20)13-4-10-16(27-3)11-5-13/h4-12H,22H2,1-3H3,(H,23,25)
• InChIKey: OBYBAGYPZCOUCJ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 76.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine?

The IUPAC name of 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine (CID 21358528) is 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine?

The canonical SMILES for 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine is COc1ccc(-c2csc(-c3sc(Nc4ccc(N(C)C)cc4)nc3N)n2)cc1.

What is the InChIKey of 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine?

The InChIKey is OBYBAGYPZCOUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS2/c1-26(2)15-8-6-14(7-9-15)23-21-25-19(22)18(29-21)20-24-17(12-28-20)13-4-10-16(27-3)11-5-13/h4-12H,22H2,1-3H3,(H,23,25).

What are the key properties of 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine?

2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine has a molecular weight of 423.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[4-(dimethylamino)phenyl]-5-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21358528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).