N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine

C26H26BCl2N3O3S — CID 174029051

About N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine

N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine (PubChem CID 174029051) has the molecular formula C26H26BCl2N3O3S and a molecular weight of 542.30 g/mol. Its IUPAC name is N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine.

Molecular Properties

• Compound Name: N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine
• PubChem CID: 174029051
• Molecular Formula: C26H26BCl2N3O3S
• Molecular Weight: 542.30 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine
• SMILES: COCc1nc2c(Nc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)c3Cl)nccc2s1
• InChI: InChI=1S/C26H26BCl2N3O3S/c1-25(2)26(3,4)35-27(34-25)17-10-6-8-15(21(17)28)16-9-7-11-18(22(16)29)31-24-23-19(12-13-30-24)36-20(32-23)14-33-5/h6-13H,14H2,1-5H3,(H,30,31)
• InChIKey: DCLMVVLJXYMZRM-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 65.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine?

The IUPAC name of N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine (CID 174029051) is N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine.

What is the SMILES notation for N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine?

The canonical SMILES for N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine is COCc1nc2c(Nc3cccc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4Cl)c3Cl)nccc2s1.

What is the InChIKey of N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine?

The InChIKey is DCLMVVLJXYMZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BCl2N3O3S/c1-25(2)26(3,4)35-27(34-25)17-10-6-8-15(21(17)28)16-9-7-11-18(22(16)29)31-24-23-19(12-13-30-24)36-20(32-23)14-33-5/h6-13H,14H2,1-5H3,(H,30,31).

What are the key properties of N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine?

N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine has a molecular weight of 542.30 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-3-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-2-(methoxymethyl)-[1,3]thiazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 174029051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).