2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole

C35H19N9OS — CID 141382634

IUPAC2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc3nnc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3c(-c3ncccn3)c2-c2cnccn2)nc1
InChIInChI=1S/C35H19N9OS/c1-3-11-26-22(9-1)41-34(45-26)32-31(35-42-23-10-2-4-12-27(23)46-35)29-24(43-44-32)18-20(21-8-5-6-13-37-21)28(25-19-36-16-17-38-25)30(29)33-39-14-7-15-40-33/h1-19H
InChIKeyYURLQTDWBKUMHA-UHFFFAOYSA-N
MW613.67 g/mol
LogP7.69
Rot. Bonds5

About 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole

2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole (PubChem CID 141382634) has the molecular formula C35H19N9OS and a molecular weight of 613.67 g/mol. Its IUPAC name is 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole
PubChem CID141382634
Molecular FormulaC35H19N9OS
Molecular Weight613.67 g/mol
Exact Mass613.14
IUPAC Name2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole
SMILESc1ccc(-c2cc3nnc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3c(-c3ncccn3)c2-c2cnccn2)nc1
InChIInChI=1S/C35H19N9OS/c1-3-11-26-22(9-1)41-34(45-26)32-31(35-42-23-10-2-4-12-27(23)46-35)29-24(43-44-32)18-20(21-8-5-6-13-37-21)28(25-19-36-16-17-38-25)30(29)33-39-14-7-15-40-33/h1-19H
InChIKeyYURLQTDWBKUMHA-UHFFFAOYSA-N
XLogP7.69
TPSA129.15 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;2-[3-(10b,10c-dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 157769145
2-[3-(10b,10c-Dihydropyren-4-yl)-5-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]phenyl]-1,3-benzoxazole;2-[3-benzo[h]quinolin-5-yl-5-[3-[5-(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[3-[4-[3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]phenyl]-5-quinolin-5-ylphenyl]-1,3-benzoxazole
CID 157966551
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-1,3-benzoxazole;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 160449291
N-(1,3-benzothiazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;N-(1,3-benzoxazol-2-ylmethyl)-2-methyl-5-phenylquinazolin-4-amine;2-chloro-5-(2-fluorophenyl)-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-chloro-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine;5-(3-fluorophenyl)-2-pyridin-3-yl-N-(pyridin-2-ylmethyl)quinazolin-4-amine;2-methyl-5-phenyl-N-(pyrimidin-2-ylmethyl)quinazolin-4-amine;2-pyridin-3-yl-N-(pyridin-2-ylmethyl)-5-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 161553575
2-[3-Anthracen-9-yl-5-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]phenyl]-1,3-benzoxazole;2-[4-anthracen-9-yl-6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-pyridinyl]-1,3-benzoxazole;2-[3-[3-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzothiazole;2-[3-(1,10-phenanthrolin-5-yl)-5-[3-[4-phenyl-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]phenyl]phenyl]-1,3-benzothiazole;2-[6-[3-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 161951747
2-[3-(10b,10c-Dihydropyren-4-yl)-5-pyridin-3-ylphenyl]-1,3-benzothiazole-6-carbonitrile;2-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]-3-phenylbenzimidazole-5-carbonitrile;5-[6-(1-phenylbenzimidazol-2-yl)-2-pyridin-3-ylpyrimidin-4-yl]-1,10-phenanthroline;2-(4-pyridin-3-yl-6-pyrimidin-2-yl-1,3,5-triazin-2-yl)-6-(trifluoromethyl)-1,3-benzoxazole
CID 162122198
2-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]-1,3-benzoxazole
CID 58479991
2-[6-[3-(5-Pyridin-3-yl-1,3,4-oxadiazol-2-yl)phenyl]-2-quinoxalin-5-ylpyrimidin-4-yl]-1,3-benzoxazole
CID 58480023
2-[4-[6-(1,10-Phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 58480059
2-[10-[3-(1,3-Benzothiazol-2-yl)-5-(1,10-phenanthrolin-5-yl)phenyl]anthracen-9-yl]-1,3-benzoxazole
CID 58480105
2-(2,5-Dimethylpyrazol-3-yl)-7-[3-[3-methyl-2-(2-methylquinolin-5-yl)imidazol-4-yl]sulfanylpropyl]-5,6,8,9-tetrahydro-[1,3]oxazolo[4,5-h][3]benzazepine
CID 59150479
13-[2-Dibenzothiophen-4-yl-6-(1,2-dihydrodibenzothiophen-4-yl)pyrimidin-4-yl]-17-oxa-2,7,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,9,11,13,15-octaene
CID 121340970

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole?
The IUPAC name of 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole (CID 141382634) is 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole is c1ccc(-c2cc3nnc(-c4nc5ccccc5o4)c(-c4nc5ccccc5s4)c3c(-c3ncccn3)c2-c2cnccn2)nc1.
What is the InChIKey of 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole?
The InChIKey is YURLQTDWBKUMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H19N9OS/c1-3-11-26-22(9-1)41-34(45-26)32-31(35-42-23-10-2-4-12-27(23)46-35)29-24(43-44-32)18-20(21-8-5-6-13-37-21)28(25-19-36-16-17-38-25)30(29)33-39-14-7-15-40-33/h1-19H.
What are the key properties of 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole?
2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole has a molecular weight of 613.67 g/mol, XLogP of 7.69, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzothiazol-2-yl)-6-pyrazin-2-yl-7-pyridin-2-yl-5-pyrimidin-2-ylcinnolin-3-yl]-1,3-benzoxazole is sourced from PubChem (CID 141382634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).