3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide

C24H21ClF2N4O3S — CID 71766137

About 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide

3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide (PubChem CID 71766137) has the molecular formula C24H21ClF2N4O3S and a molecular weight of 518.97 g/mol. Its IUPAC name is 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide
• PubChem CID: 71766137
• Molecular Formula: C24H21ClF2N4O3S
• Molecular Weight: 518.97 g/mol
• Exact Mass: 518.10
• IUPAC Name: 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide
• SMILES: COc1ccc(CN(C)CNC(=O)c2c(F)ccc(OCc3nc4cc(Cl)cnc4s3)c2F)cc1
• InChI: InChI=1S/C24H21ClF2N4O3S/c1-31(11-14-3-5-16(33-2)6-4-14)13-29-23(32)21-17(26)7-8-19(22(21)27)34-12-20-30-18-9-15(25)10-28-24(18)35-20/h3-10H,11-13H2,1-2H3,(H,29,32)
• InChIKey: XLGAPPWXHJPINL-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.97
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide?

The IUPAC name of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide (CID 71766137) is 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide.

What is the SMILES notation for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide?

The canonical SMILES for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide is COc1ccc(CN(C)CNC(=O)c2c(F)ccc(OCc3nc4cc(Cl)cnc4s3)c2F)cc1.

What is the InChIKey of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide?

The InChIKey is XLGAPPWXHJPINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O3S/c1-31(11-14-3-5-16(33-2)6-4-14)13-29-23(32)21-17(26)7-8-19(22(21)27)34-12-20-30-18-9-15(25)10-28-24(18)35-20/h3-10H,11-13H2,1-2H3,(H,29,32).

What are the key properties of 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide?

3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide has a molecular weight of 518.97 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6-chloro-[1,3]thiazolo[5,4-b]pyridin-2-yl)methoxy]-2,6-difluoro-N-[[(4-methoxyphenyl)methyl-methylamino]methyl]benzamide is sourced from PubChem (CID 71766137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).