benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole

C39H41N13O2S2 — CID 159217044

IUPACbenzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole
SMILESO=c1cccc[nH]1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H5N.2C4H4N2.2C3H4N2.C3H3NO.2C3H3NS/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H
InChIKeyKREZPLKPYKOPCG-UHFFFAOYSA-N
MW787.98 g/mol
LogP7.88
Rot. Bonds

About benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole

benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole (PubChem CID 159217044) has the molecular formula C39H41N13O2S2 and a molecular weight of 787.98 g/mol. Its IUPAC name is benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole.

Molecular Properties

Compound Namebenzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole
PubChem CID159217044
Molecular FormulaC39H41N13O2S2
Molecular Weight787.98 g/mol
Exact Mass787.29
IUPAC Namebenzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole
SMILESO=c1cccc[nH]1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1
InChIInChI=1S/C6H6.C5H5NO.C5H5N.2C4H4N2.2C3H4N2.C3H3NO.2C3H3NS/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H
InChIKeyKREZPLKPYKOPCG-UHFFFAOYSA-N
XLogP7.88
TPSA206.48 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500787.98
LogP ≤ 57.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

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Related Compounds

benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157340385
benzene;ethane;1H-imidazole;nonakis(2-methylpropane);1,2-oxazole;1-propan-2-ylpyrazole;4-propan-2-yl-2H-triazole;5-propan-2-yl-1H-1,2,4-triazole;pyrazine;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine
CID 157431179
benzene;ethane;1H-imidazole;2H-imidazole;dodecakis(2-methylpropane);1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,2-thiazole;1,2,4-triazine;1H-1,2,4-triazole
CID 157447381
1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157483820
bis(2-methylpropane);5-propan-2-yl-1,2-dihydropyrazol-3-one;5-propan-2-yl-1H-imidazole;3-propan-2-yl-1,2-oxazole;5-propan-2-yl-1H-pyrazole;2-propan-2-yl-1H-pyrrole;4-propan-2-yl-1,3-thiazole;4-propan-2-yl-2H-triazole;pyrazine;pyridine
CID 157491025
benzene;1H-imidazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157565955
benzene;oxane;1,2-oxazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;pyrrolidine-2,4-dione;1,3-thiazole
CID 157879500
N-tert-butylaniline;N-tert-butylcyclopenta-1,4-dien-1-amine;N-tert-butyl-1H-imidazol-2-amine;N-tert-butyl-1,3,4-oxadiazol-2-amine;N-tert-butyl-1,2-oxazol-3-amine;N-tert-butyl-1,2-oxazol-4-amine;N-tert-butyl-1,2-oxazol-5-amine;N-tert-butylpyrazin-2-amine;N-tert-butyl-1H-pyrazol-5-amine;N-tert-butylpyridazin-3-amine;N-tert-butylpyridazin-4-amine;N-tert-butylpyridin-2-amine;N-tert-butylpyridin-3-amine;N-tert-butylpyridin-4-amine;N-tert-butylpyrimidin-2-amine;N-tert-butylpyrimidin-4-amine;N-tert-butylpyrimidin-5-amine;N-tert-butyl-1H-pyrrol-2-amine;N-tert-butyl-2H-pyrrol-4-amine;N-tert-butyl-3H-pyrrol-5-amine;N-tert-butyl-1,3,4-thiadiazol-2-amine;N-tert-butyl-1,3-thiazol-2-amine;N-tert-butyl-1,3-thiazol-4-amine;N-tert-butyl-1,3-thiazol-5-amine;N-tert-butylthiophen-2-amine;N-tert-butylthiophen-3-amine
CID 157950497
1H-imidazole;(Z)-3-iminoprop-1-en-1-amine;1,2,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;2H-tetrazole;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 158085977
1H-imidazole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;oxatriazole;1,2,3,5-oxatriazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;tetrazine;1,2,3,5-tetrazine;1,2,4,5-tetrazine;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;thiatriazole;1,2,3,5-thiatriazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;bis(1H-1,2,4-triazole);bis(2H-triazole)
CID 158125290
ethane;1H-imidazole;oxadiazole;1,2,4-oxadiazole;1,2,5-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,2,5-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;1,2,4-triazine;1,3,5-triazine;bis(1H-1,2,4-triazole);2H-triazole
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benzene;cyclohexa-1,3-diene;cyclohexa-1,4-diene;cyclohexane;cyclopenta-1,3-diene;cyclopentane;bis(2H-imidazole);1,2-oxazole;1,3-oxazole;pyrazine;3H-pyrazole;pyridazine;pyridine;pyrimidine;bis(2H-pyrrole);bis(3H-pyrrole);2H-tetrazole;1,2-thiazole;1,3-thiazole;triazine;1,2,4-triazine;1,3,5-triazine;3H-1,2,4-triazole;4H-triazole
CID 158514101

Frequently Asked Questions

What is the IUPAC name of benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole?
The IUPAC name of benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole (CID 159217044) is benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole.
What is the SMILES notation for benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole?
The canonical SMILES for benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole is O=c1cccc[nH]1.c1c[nH]cn1.c1ccccc1.c1ccncc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cnsc1.c1cscn1.
What is the InChIKey of benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole?
The InChIKey is KREZPLKPYKOPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5NO.C5H5N.2C4H4N2.2C3H4N2.C3H3NO.2C3H3NS/c1-2-4-6-5-3-1;7-5-3-1-2-4-6-5;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-5-3-4-1;2*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1/h1-6H;1-4H,(H,6,7);1-5H;2*1-4H;2*1-3H,(H,4,5);3*1-3H.
What are the key properties of benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole?
benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole has a molecular weight of 787.98 g/mol, XLogP of 7.88, 0 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1H-imidazole;1,2-oxazole;pyrazine;1H-pyrazole;pyridine;1H-pyridin-2-one;pyrimidine;1,2-thiazole;1,3-thiazole is sourced from PubChem (CID 159217044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).