1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole

C26H27N11OS — CID 157049747

IUPAC1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole
SMILESc1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C3H4N2.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyAABCOGULDUUYQP-UHFFFAOYSA-N
MW541.65 g/mol
LogP4.74
Rot. Bonds

About 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole

1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole (PubChem CID 157049747) has the molecular formula C26H27N11OS and a molecular weight of 541.65 g/mol. Its IUPAC name is 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole.

Molecular Properties

Compound Name1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole
PubChem CID157049747
Molecular FormulaC26H27N11OS
Molecular Weight541.65 g/mol
Exact Mass541.21
IUPAC Name1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole
SMILESc1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C3H4N2.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H
InChIKeyAABCOGULDUUYQP-UHFFFAOYSA-N
XLogP4.74
TPSA157.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

2-[1-pyrazin-2-yl-4-(1H-pyrazol-5-yl)-5-pyridazin-3-yl-3-pyridin-2-yl-2-pyrimidin-2-yl-4-(1,3-thiazol-2-yl)imidazolidin-2-yl]-1,3-oxazole
CID 140973168
1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole
CID 157481827
ethane;2-methyl-1,3-oxazole;5-methyl-1,3-oxazole;5-methyl-1H-pyrazole;2-methylpyridine;3-methylpyridine;4-methylpyridine;5-methylpyrimidine;2-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;toluene
CID 158521689
1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,3-thiazole;1,3,5-triazine
CID 158682412
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,2,4-triazine;2H-triazole
CID 158742990
1H-imidazole;tetradecakis(2-methylpropane);1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;1H-pyrazole;pyridine;pyrimidine;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1,3,5-triazine
CID 158800629
1H-imidazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;1,3-thiazole;1,3,5-triazine
CID 159470248
1,3-oxazole;pyrazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;1,3,5-triazine
CID 159524761
4H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,3-thiazole
CID 159923402
1H-imidazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;1H-1,2,4-triazole
CID 161435164
cyclohexane;heptadecakis(2,2-dimethylpropane);1H-imidazole;oxane;1,3-oxazole;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;2H-tetrazole;thiane;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 161543932

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole?
The IUPAC name of 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole (CID 157049747) is 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole.
What is the SMILES notation for 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole?
The canonical SMILES for 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole is c1ccncc1.c1ccnnc1.c1cn[nH]c1.c1cncnc1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole?
The InChIKey is AABCOGULDUUYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C3H4N2.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;2*1-2-5-4-6-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1/h1-5H;3*1-4H;1-3H,(H,4,5);2*1-3H.
What are the key properties of 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole?
1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole has a molecular weight of 541.65 g/mol, XLogP of 4.74, 0 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole is sourced from PubChem (CID 157049747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).