2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole

C36H24N8OS — CID 91593466

IUPAC2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2nc3c(-c4ncc[nH]4)c(-c4cnccn4)c(-c4ccccn4)c(-c4ncccn4)c3o2)cc1
InChIInChI=1S/C36H24N8OS/c1-2-9-23(10-3-1)22-46-27-13-5-4-11-24(27)36-44-32-30(34-42-19-20-43-34)29(26-21-37-17-18-39-26)28(25-12-6-7-14-38-25)31(33(32)45-36)35-40-15-8-16-41-35/h1-21H,22H2,(H,42,43)
InChIKeyWUANQYVQYUDONK-UHFFFAOYSA-N
MW616.71 g/mol
LogP8.15
Rot. Bonds8

About 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole

2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole (PubChem CID 91593466) has the molecular formula C36H24N8OS and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole.

Molecular Properties

Compound Name2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
PubChem CID91593466
Molecular FormulaC36H24N8OS
Molecular Weight616.71 g/mol
Exact Mass616.18
IUPAC Name2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole
SMILESc1ccc(CSc2ccccc2-c2nc3c(-c4ncc[nH]4)c(-c4cnccn4)c(-c4ccccn4)c(-c4ncccn4)c3o2)cc1
InChIInChI=1S/C36H24N8OS/c1-2-9-23(10-3-1)22-46-27-13-5-4-11-24(27)36-44-32-30(34-42-19-20-43-34)29(26-21-37-17-18-39-26)28(25-12-6-7-14-38-25)31(33(32)45-36)35-40-15-8-16-41-35/h1-21H,22H2,(H,42,43)
InChIKeyWUANQYVQYUDONK-UHFFFAOYSA-N
XLogP8.15
TPSA119.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[4-(3,5-Diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-24-oxa-3,8-diazahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 134361501
2-[5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-2-isoquinolin-1-yl-3-quinazolin-2-yl-8-quinolin-2-ylquinoxalin-6-yl]-1,3-benzoxazole
CID 140983497
2-[7-(1H-benzimidazol-2-yl)-6-(1,3-benzothiazol-2-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-5-yl]-1,3-benzoxazole
CID 141050935
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966
2-[7-(1H-benzimidazol-2-yl)-5-(1H-benzotriazol-4-yl)-2-isoquinolin-1-yl-4-quinolin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141054510
2-[4-(1H-benzimidazol-2-yl)-3-(1,3-benzothiazol-2-yl)-7-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-ylquinolin-2-yl]-1,3-benzoxazole
CID 141055142
2-[7-(1,3-benzothiazol-2-yl)-4-isoquinolin-1-yl-8-(1H-pyrrol-2-yl)-5-quinolin-2-yl-2-quinoxalin-2-ylquinazolin-6-yl]-1,3-benzoxazole
CID 141055149
2-[5-(1H-benzimidazol-2-yl)-2-(9H-carbazol-1-yl)-6-pyrimidin-2-yl-4-quinoxalin-2-yl-3-thiophen-2-ylphenyl]-1,3-benzoxazole
CID 141069858
2-[7-(3,4-dihydro-2H-quinolin-1-yl)-4-(1H-inden-1-yl)-2-isoquinolin-1-yl-6-quinolin-2-yl-1H-benzimidazol-5-yl]-1,3-benzoxazole
CID 141080719
2-(1H-benzimidazol-2-yl)-5-(1-benzofuran-2-yl)-4-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-7-(triazin-4-yl)-1,3-benzoxazole
CID 141085177
2-[3-(1H-benzimidazol-2-yl)-5-(1,3-benzothiazol-2-yl)-7-(1H-indol-2-yl)-1-quinolin-2-yl-6-quinoxalin-2-ylisoquinolin-4-yl]-1,3-benzoxazole
CID 141168079
2-[2-(1H-benzimidazol-2-yl)-3-(1-benzothiophen-2-yl)-6-pyrazin-2-yl-1,5-naphthyridin-4-yl]-1,3-benzoxazole
CID 141175684

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole?
The IUPAC name of 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole (CID 91593466) is 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole.
What is the SMILES notation for 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole?
The canonical SMILES for 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole is c1ccc(CSc2ccccc2-c2nc3c(-c4ncc[nH]4)c(-c4cnccn4)c(-c4ccccn4)c(-c4ncccn4)c3o2)cc1.
What is the InChIKey of 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole?
The InChIKey is WUANQYVQYUDONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N8OS/c1-2-9-23(10-3-1)22-46-27-13-5-4-11-24(27)36-44-32-30(34-42-19-20-43-34)29(26-21-37-17-18-39-26)28(25-12-6-7-14-38-25)31(33(32)45-36)35-40-15-8-16-41-35/h1-21H,22H2,(H,42,43).
What are the key properties of 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole?
2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole has a molecular weight of 616.71 g/mol, XLogP of 8.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzylsulfanylphenyl)-4-(1H-imidazol-2-yl)-5-pyrazin-2-yl-6-pyridin-2-yl-7-pyrimidin-2-yl-1,3-benzoxazole is sourced from PubChem (CID 91593466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).