2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole

C30H21N17OS2 — CID 141396578

IUPAC2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole
SMILESc1ccc(N2C(c3cccnn3)C(c3ncccn3)(c3ncco3)C(c3cnccn3)(c3ccsn3)N(c3cn[nH]n3)N2c2csnn2)nc1
InChIInChI=1S/C30H21N17OS2/c1-2-8-33-23(6-1)45-26(20-5-3-11-37-39-20)29(28-36-14-15-48-28,27-34-9-4-10-35-27)30(21-7-16-49-42-21,22-17-31-12-13-32-22)46(24-18-38-43-40-24)47(45)25-19-50-44-41-25/h1-19,26H,(H,38,40,43)
InChIKeyQVXUFYJMDVXQHT-UHFFFAOYSA-N
MW699.75 g/mol
LogP3.20
Rot. Bonds8

About 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole

2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole (PubChem CID 141396578) has the molecular formula C30H21N17OS2 and a molecular weight of 699.75 g/mol. Its IUPAC name is 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole.

Molecular Properties

Compound Name2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole
PubChem CID141396578
Molecular FormulaC30H21N17OS2
Molecular Weight699.75 g/mol
Exact Mass699.16
IUPAC Name2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole
SMILESc1ccc(N2C(c3cccnn3)C(c3ncccn3)(c3ncco3)C(c3cnccn3)(c3ccsn3)N(c3cn[nH]n3)N2c2csnn2)nc1
InChIInChI=1S/C30H21N17OS2/c1-2-8-33-23(6-1)45-26(20-5-3-11-37-39-20)29(28-36-14-15-48-28,27-34-9-4-10-35-27)30(21-7-16-49-42-21,22-17-31-12-13-32-22)46(24-18-38-43-40-24)47(45)25-19-50-44-41-25/h1-19,26H,(H,38,40,43)
InChIKeyQVXUFYJMDVXQHT-UHFFFAOYSA-N
XLogP3.20
TPSA206.22 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole?
The IUPAC name of 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole (CID 141396578) is 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole.
What is the SMILES notation for 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole?
The canonical SMILES for 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole is c1ccc(N2C(c3cccnn3)C(c3ncccn3)(c3ncco3)C(c3cnccn3)(c3ccsn3)N(c3cn[nH]n3)N2c2csnn2)nc1.
What is the InChIKey of 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole?
The InChIKey is QVXUFYJMDVXQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N17OS2/c1-2-8-33-23(6-1)45-26(20-5-3-11-37-39-20)29(28-36-14-15-48-28,27-34-9-4-10-35-27)30(21-7-16-49-42-21,22-17-31-12-13-32-22)46(24-18-38-43-40-24)47(45)25-19-50-44-41-25/h1-19,26H,(H,38,40,43).
What are the key properties of 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole?
2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole has a molecular weight of 699.75 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-pyrazin-2-yl-6-pyridazin-3-yl-1-pyridin-2-yl-5-pyrimidin-2-yl-2-(thiadiazol-4-yl)-4-(1,2-thiazol-3-yl)-3-(2H-triazol-4-yl)triazinan-5-yl]-1,3-oxazole is sourced from PubChem (CID 141396578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).