4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide

C27H23N7O4S — CID 126700136

About 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide

4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide (PubChem CID 126700136) has the molecular formula C27H23N7O4S and a molecular weight of 541.59 g/mol. Its IUPAC name is 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
• PubChem CID: 126700136
• Molecular Formula: C27H23N7O4S
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.15
• IUPAC Name: 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide
• SMILES: COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2nc(-c3cn4nc(C)ncc4n3)oc2c1
• InChI: InChI=1S/C27H23N7O4S/c1-15-28-11-23-30-20(12-34(23)32-15)25-31-24-21(9-19(36-4)10-22(24)38-25)37-13-18-14-39-26(29-18)16-5-7-17(8-6-16)27(35)33(2)3/h5-12,14H,13H2,1-4H3
• InChIKey: MSNZFCPWPJBLBN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 120.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide?

The IUPAC name of 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide (CID 126700136) is 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide?

The canonical SMILES for 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide is COc1cc(OCc2csc(-c3ccc(C(=O)N(C)C)cc3)n2)c2nc(-c3cn4nc(C)ncc4n3)oc2c1.

What is the InChIKey of 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide?

The InChIKey is MSNZFCPWPJBLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O4S/c1-15-28-11-23-30-20(12-34(23)32-15)25-31-24-21(9-19(36-4)10-22(24)38-25)37-13-18-14-39-26(29-18)16-5-7-17(8-6-16)27(35)33(2)3/h5-12,14H,13H2,1-4H3.

What are the key properties of 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide?

4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide has a molecular weight of 541.59 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[6-methoxy-2-(2-methylimidazo[2,1-f][1,2,4]triazin-6-yl)-1,3-benzoxazol-4-yl]oxymethyl]-1,3-thiazol-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 126700136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).