2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole

C31H17N11OS — CID 141032710

IUPAC2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3nccnn3)c(-c3nc4ccccc4o3)c2-c2csnn2)nc1
InChIInChI=1S/C31H17N11OS/c1-2-8-22-18(6-1)39-31(43-22)28-25(21-17-44-42-40-21)23(19-7-3-4-9-33-19)24(20-16-32-12-13-34-20)26(29-35-10-5-11-36-29)27(28)30-37-14-15-38-41-30/h1-17H
InChIKeyYFPIBHIUKQGYAM-UHFFFAOYSA-N
MW591.62 g/mol
LogP5.84
Rot. Bonds6

About 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole

2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 141032710) has the molecular formula C31H17N11OS and a molecular weight of 591.62 g/mol. Its IUPAC name is 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole
PubChem CID141032710
Molecular FormulaC31H17N11OS
Molecular Weight591.62 g/mol
Exact Mass591.13
IUPAC Name2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3nccnn3)c(-c3nc4ccccc4o3)c2-c2csnn2)nc1
InChIInChI=1S/C31H17N11OS/c1-2-8-22-18(6-1)39-31(43-22)28-25(21-17-44-42-40-21)23(19-7-3-4-9-33-19)24(20-16-32-12-13-34-20)26(29-35-10-5-11-36-29)27(28)30-37-14-15-38-41-30/h1-17H
InChIKeyYFPIBHIUKQGYAM-UHFFFAOYSA-N
XLogP5.84
TPSA154.93 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.62
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole with MolForge

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Related Compounds

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
3-[4-(1,3-Benzoxazol-2-yl)-2-methylphenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 68805056
4-(9-Phenylcarbazol-2-yl)-12-(5-phenyl-[1,2,4]triazino[5,6-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517145
4-(9-Phenylcarbazol-2-yl)-12-(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517149
4,12-Bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517150
4,12-Bis(5-phenyl-[1,2,4]triazino[5,6-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
CID 118517151
N-[(Z)-2-[2-methyl-5-(5-phenyl-[1,2,4]triazino[5,6-b]indol-7-yl)furo[2,3-c]pyridin-3-yl]-1-(5-phenyl-[1,2,4]triazino[5,6-b]indol-7-yl)ethenyl]methanimine
CID 132261896
2-[2-(1H-benzimidazol-2-yl)-3-isoquinolin-1-yl-5-(1H-pyrazol-3-yl)-6-pyrimidin-2-yl-4-quinolin-2-ylphenyl]-1,3-benzoxazole
CID 141035974
2-(1,8-Naphthyridin-2-yl)-4-phthalazin-1-yl-6-quinazolin-2-yl-5-quinoxalin-2-yl-1,3-benzoxazole
CID 141086918
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
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
7-[4-(1-Methyltriazolo[4,5-b]pyridin-7-yl)-2-phenylphenyl]-2-phenyl-[1,3]oxazolo[4,5-b]pyridine;vanadium
CID 142336508

Frequently Asked Questions

What is the IUPAC name of 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole (CID 141032710) is 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole is c1ccc(-c2c(-c3cnccn3)c(-c3ncccn3)c(-c3nccnn3)c(-c3nc4ccccc4o3)c2-c2csnn2)nc1.
What is the InChIKey of 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is YFPIBHIUKQGYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17N11OS/c1-2-8-22-18(6-1)39-31(43-22)28-25(21-17-44-42-40-21)23(19-7-3-4-9-33-19)24(20-16-32-12-13-34-20)26(29-35-10-5-11-36-29)27(28)30-37-14-15-38-41-30/h1-17H.
What are the key properties of 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole?
2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 591.62 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pyrazin-2-yl-3-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-6-(1,2,4-triazin-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 141032710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).