1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole

C27H28N10OS — CID 157481827

IUPAC1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole
SMILESC1=CN=CC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1,3-4H,2H2;2*1-3H
InChIKeyBWGBBKCMUGUKAQ-UHFFFAOYSA-N
MW540.66 g/mol
LogP5.30
Rot. Bonds

About 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole

1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole (PubChem CID 157481827) has the molecular formula C27H28N10OS and a molecular weight of 540.66 g/mol. Its IUPAC name is 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole.

Molecular Properties

Compound Name1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole
PubChem CID157481827
Molecular FormulaC27H28N10OS
Molecular Weight540.66 g/mol
Exact Mass540.22
IUPAC Name1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole
SMILESC1=CN=CC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1,3-4H,2H2;2*1-3H
InChIKeyBWGBBKCMUGUKAQ-UHFFFAOYSA-N
XLogP5.30
TPSA141.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

1,3-oxazole;1H-pyrazole;pyridazine;pyridine;bis(pyrimidine);1,3-thiazole
CID 157049747
1H-imidazole;1,3-oxazole;pyrazine;bis(1H-pyrazole);pyridine;pyrimidine;1,3-thiazole;bis(1H-1,2,4-triazole)
CID 157434477
Tert-butylbenzene;2-tert-butyl-1,3-oxazole;2-tert-butylpyrazine;3-tert-butylpyridazine;4-tert-butylpyridazine;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine;2-tert-butylpyrimidine;4-tert-butylpyrimidine;5-tert-butylpyrimidine;2-tert-butyl-1,3-thiazole;ethane
CID 157698182
Ethane;1-methylimidazole;decakis(2-methylpropane);1-methyl-3-propan-2-ylimidazol-2-one;1-methylpyrazole;1-methylpyridin-2-one;1-methyl-1,2,4-triazole;2-methyltriazole;1,3,4-oxadiazole;1,3-oxazole;1-propan-2-ylpyrazole;2-propan-2-yltriazole;pyridine;pyrimidine;1,3-thiazole
CID 157706715
methane;2-methyl-4H-imidazole;2-methyl-1,3-oxazole;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 158284889
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;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
Ethane;1-methylimidazole;1-methyl-2-methylidenepyridine;decakis(2-methylpropane);1-methyl-3-propan-2-ylimidazol-2-one;1-methylpyrazole;1-methyl-1,2,4-triazole;2-methyltriazole;1,3,4-oxadiazole;1,3-oxazole;1-propan-2-ylpyrazole;1-propan-2-yl-1,2,4-triazole;pyridine;pyrimidine;1,3-thiazole
CID 159531317
1,2-Dimethylimidazole;2,5-dimethyl-1,3,4-oxadiazole;1,5-dimethyltetrazole;2,5-dimethyl-1,3,4-thiadiazole;ethane;2-methyl-1,3-oxazole;2-methylpyrimidine;2-methyl-1,3-thiazole;pyridine;bis(1,3,5-trimethyl-1,2,4-triazole);3,4,5-trimethyl-1,2,4-triazole
CID 159680074
4H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1,3-thiazole
CID 159923402

Frequently Asked Questions

What is the IUPAC name of 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole?
The IUPAC name of 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole (CID 157481827) is 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole.
What is the SMILES notation for 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole?
The canonical SMILES for 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole is C1=CN=CC1.c1ccncc1.c1ccnnc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole?
The InChIKey is BWGBBKCMUGUKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.3C4H4N2.C4H5N.C3H3NO.C3H3NS/c1-2-4-6-5-3-1;1-2-6-4-3-5-1;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;1,3-4H,2H2;2*1-3H.
What are the key properties of 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole?
1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole has a molecular weight of 540.66 g/mol, XLogP of 5.30, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole is sourced from PubChem (CID 157481827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).