1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

C24H20ClN7O2S — CID 134209546

About 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea

1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (PubChem CID 134209546) has the molecular formula C24H20ClN7O2S and a molecular weight of 505.99 g/mol. Its IUPAC name is 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• PubChem CID: 134209546
• Molecular Formula: C24H20ClN7O2S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.11
• IUPAC Name: 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea
• SMILES: COC(c1ccccc1)c1c(NC(=O)Nc2ccc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12
• InChI: InChI=1S/C24H20ClN7O2S/c1-14-29-21-20(22(34-2)15-6-4-3-5-7-15)18(13-26-23(21)35-14)31-24(33)30-16-8-9-19(17(25)12-16)32-27-10-11-28-32/h3-13,22H,1-2H3,(H2,30,31,33)
• InChIKey: UZFFNEPBIAYNKO-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 106.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The IUPAC name of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea (CID 134209546) is 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea.

What is the SMILES notation for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The canonical SMILES for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is COC(c1ccccc1)c1c(NC(=O)Nc2ccc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12.

What is the InChIKey of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

The InChIKey is UZFFNEPBIAYNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7O2S/c1-14-29-21-20(22(34-2)15-6-4-3-5-7-15)18(13-26-23(21)35-14)31-24(33)30-16-8-9-19(17(25)12-16)32-27-10-11-28-32/h3-13,22H,1-2H3,(H2,30,31,33).

What are the key properties of 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea?

1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea has a molecular weight of 505.99 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-4-(triazol-2-yl)phenyl]-3-[7-[methoxy(phenyl)methyl]-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]urea is sourced from PubChem (CID 134209546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).