4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine

C21H28BN3O3S2 — CID 123898241

About 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine (PubChem CID 123898241) has the molecular formula C21H28BN3O3S2 and a molecular weight of 445.42 g/mol. Its IUPAC name is 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine
• PubChem CID: 123898241
• Molecular Formula: C21H28BN3O3S2
• Molecular Weight: 445.42 g/mol
• Exact Mass: 445.17
• IUPAC Name: 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine
• SMILES: COc1ccc(B(OC(C)C)OC(C)C)cc1Nc1nc(-c2sc(C)nc2C)cs1
• InChI: InChI=1S/C21H28BN3O3S2/c1-12(2)27-22(28-13(3)4)16-8-9-19(26-7)17(10-16)24-21-25-18(11-29-21)20-14(5)23-15(6)30-20/h8-13H,1-7H3,(H,24,25)
• InChIKey: OAKBKPIIEIRKMN-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.42
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine?

The IUPAC name of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine (CID 123898241) is 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine?

The canonical SMILES for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine is COc1ccc(B(OC(C)C)OC(C)C)cc1Nc1nc(-c2sc(C)nc2C)cs1.

What is the InChIKey of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine?

The InChIKey is OAKBKPIIEIRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BN3O3S2/c1-12(2)27-22(28-13(3)4)16-8-9-19(26-7)17(10-16)24-21-25-18(11-29-21)20-14(5)23-15(6)30-20/h8-13H,1-7H3,(H,24,25).

What are the key properties of 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine?

4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine has a molecular weight of 445.42 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[5-di(propan-2-yloxy)boranyl-2-methoxyphenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 123898241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).