4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole

C38H23N11OS — CID 141055152

IUPAC4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c3c(c(-c4nc5ccccc5[nH]4)c2-c2ncccn2)NC(c2cccnn2)(c2nc4ccccc4s2)O3)nc1
InChIInChI=1S/C38H23N11OS/c1-2-10-23-22(9-1)45-36(46-23)32-31(35-42-16-8-17-43-35)29(25-12-5-6-15-40-25)30(26-21-39-19-20-41-26)34-33(32)48-38(50-34,28-14-7-18-44-49-28)37-47-24-11-3-4-13-27(24)51-37/h1-21,48H,(H,45,46)
InChIKeyFCURPRPFDOBTKQ-UHFFFAOYSA-N
MW681.75 g/mol
LogP7.31
Rot. Bonds6

About 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole

4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole (PubChem CID 141055152) has the molecular formula C38H23N11OS and a molecular weight of 681.75 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole
PubChem CID141055152
Molecular FormulaC38H23N11OS
Molecular Weight681.75 g/mol
Exact Mass681.18
IUPAC Name4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c3c(c(-c4nc5ccccc5[nH]4)c2-c2ncccn2)NC(c2cccnn2)(c2nc4ccccc4s2)O3)nc1
InChIInChI=1S/C38H23N11OS/c1-2-10-23-22(9-1)45-36(46-23)32-31(35-42-16-8-17-43-35)29(25-12-5-6-15-40-25)30(26-21-39-19-20-41-26)34-33(32)48-38(50-34,28-14-7-18-44-49-28)37-47-24-11-3-4-13-27(24)51-37/h1-21,48H,(H,45,46)
InChIKeyFCURPRPFDOBTKQ-UHFFFAOYSA-N
XLogP7.31
TPSA153.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.75
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole with MolForge

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Launch Full Analysis

Related Compounds

6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-3-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1,2,3-benzoxadiazole
CID 141150934
2-(1,3-Benzothiazol-2-yl)-6-pyrazin-2-yl-4-pyridazin-3-yl-7-pyridin-2-yl-5-pyrimidin-2-yl-1,3-benzoxazole
CID 141382633
CID 159201668
CID 159201668

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole (CID 141055152) is 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole is c1ccc(-c2c(-c3cnccn3)c3c(c(-c4nc5ccccc5[nH]4)c2-c2ncccn2)NC(c2cccnn2)(c2nc4ccccc4s2)O3)nc1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole?
The InChIKey is FCURPRPFDOBTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N11OS/c1-2-10-23-22(9-1)45-36(46-23)32-31(35-42-16-8-17-43-35)29(25-12-5-6-15-40-25)30(26-21-39-19-20-41-26)34-33(32)48-38(50-34,28-14-7-18-44-49-28)37-47-24-11-3-4-13-27(24)51-37/h1-21,48H,(H,45,46).
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole?
4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole has a molecular weight of 681.75 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-2-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-2-pyridazin-3-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-3H-1,3-benzoxazole is sourced from PubChem (CID 141055152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).