5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine

C23H22N4O2S2 — CID 21357949

About 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine

5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine (PubChem CID 21357949) has the molecular formula C23H22N4O2S2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine.

Molecular Properties

• Compound Name: 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
• PubChem CID: 21357949
• Molecular Formula: C23H22N4O2S2
• Molecular Weight: 450.59 g/mol
• Exact Mass: 450.12
• IUPAC Name: 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine
• SMILES: CC(C)c1ccc(Nc2nc(N)c(-c3nc(-c4ccc5c(c4)OCCO5)cs3)s2)cc1
• InChI: InChI=1S/C23H22N4O2S2/c1-13(2)14-3-6-16(7-4-14)25-23-27-21(24)20(31-23)22-26-17(12-30-22)15-5-8-18-19(11-15)29-10-9-28-18/h3-8,11-13H,9-10,24H2,1-2H3,(H,25,27)
• InChIKey: BVOCBXAITCLPLX-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 82.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.59
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The IUPAC name of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine (CID 21357949) is 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine.

What is the SMILES notation for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The canonical SMILES for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine is CC(C)c1ccc(Nc2nc(N)c(-c3nc(-c4ccc5c(c4)OCCO5)cs3)s2)cc1.

What is the InChIKey of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

The InChIKey is BVOCBXAITCLPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S2/c1-13(2)14-3-6-16(7-4-14)25-23-27-21(24)20(31-23)22-26-17(12-30-22)15-5-8-18-19(11-15)29-10-9-28-18/h3-8,11-13H,9-10,24H2,1-2H3,(H,25,27).

What are the key properties of 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine?

5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine has a molecular weight of 450.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-2-N-(4-propan-2-ylphenyl)-1,3-thiazole-2,4-diamine is sourced from PubChem (CID 21357949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).