benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole

C54H83N11O2S — CID 158313339

IUPACbenzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1
InChIInChI=1S/C8H6N2.C7H6N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-4-8-7(3-1)5-9-6-10-8;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-6H;1-6H;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3
InChIKeyGNYIFEYLLDHGER-UHFFFAOYSA-N
MW950.40 g/mol
LogP16.31
Rot. Bonds

About benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole

benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole (PubChem CID 158313339) has the molecular formula C54H83N11O2S and a molecular weight of 950.40 g/mol. Its IUPAC name is benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole.

Molecular Properties

Compound Namebenzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole
PubChem CID158313339
Molecular FormulaC54H83N11O2S
Molecular Weight950.40 g/mol
Exact Mass949.65
IUPAC Namebenzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1
InChIInChI=1S/C8H6N2.C7H6N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-4-8-7(3-1)5-9-6-10-8;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-6H;1-6H;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3
InChIKeyGNYIFEYLLDHGER-UHFFFAOYSA-N
XLogP16.31
TPSA159.59 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500950.40
LogP ≤ 516.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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Related Compounds

6-[[1-[2-[[4-Amino-2-(4-methyl-1,3-thiazol-2-yl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4-pyridinyl]pyridin-1-ium-3-yl]methyl]-2-(1,3-oxazol-2-yl)thieno[2,3-d]pyrimidin-4-amine
CID 90946857
2-[2-Pyrimidin-2-yl-4-quinolin-2-yl-5-(1,3-thiazol-2-yl)imidazol-1-yl]-1,3-oxazole
CID 141180705
benzene;ethane;2H-imidazo[1,2-a]pyridin-4-ium;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinoline;1,3-thiazole
CID 157210642
Tripotassium;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;3-tert-butyl-5-methyl-1,2,4-thiadiazole;5-tert-butyl-3-methyl-1,2,4-thiadiazole;2-tert-butyl-1,3-oxazole;2-tert-butylquinoline;2-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;carbanide;bis(2,2-dimethylpropane);ethane;2-methyl-1,3-oxazole;2-methyl-1,3-thiazole
CID 157277371
3-[5-(1,3-Benzothiazol-3-ium-3-yl)-3-pyridinyl]-1,3-benzothiazol-3-ium;3-[5-(1,3-oxazol-3-ium-3-yl)-3-pyridinyl]-1,3-oxazol-3-ium;3-[6-(1,3-oxazol-3-ium-3-yl)pyrimidin-4-yl]-1,3-oxazol-3-ium;3-[3-phenyl-5-(1,3-thiazol-3-ium-3-yl)phenyl]-1,3-thiazol-3-ium
CID 157403747
CID 157525435
CID 157525435
5-Chloro-2-methylpyridine;1,2-dimethylimidazole;2,6-dimethylpyridine;2-methyl-1,3-benzothiazole;2-methyl-1,3-oxazole;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;2-methylquinoline;2-methyl-1,3-thiazole;2-methyl-1,3,5-triazine
CID 157619177
2-Tert-butyl-1,3-benzothiazole;5-tert-butyl-3-methyl-1,2,4-oxadiazole;2-tert-butyl-1,3-oxazole;2-tert-butylquinoline;2-tert-butyl-1,3-thiazole;2-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;bis(2,2-dimethylpropane);ethane;methane;2-methyl-1,3-oxazole;2-methyl-1,3-thiazole
CID 157705232
Imidazol-3-ide;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;quinoline;1,3-thiazole;yttrium
CID 157811109
acetonitrile;N-benzyl-2-methylpropan-2-amine;N-tert-butylaniline;N-tert-butyl-1-methylimidazol-2-amine;N-tert-butyl-1-methylimidazol-4-amine;N-tert-butyl-1,3-oxazol-2-amine;N-tert-butyl-1,3-oxazol-4-amine;N-tert-butylpyrazin-2-amine;N-tert-butylpyridin-2-amine;N-tert-butylpyridin-3-amine;N-tert-butylpyridin-4-amine;N-tert-butylpyrimidin-2-amine;N-tert-butyl-1,3-thiazol-2-amine;N-tert-butyl-1,3-thiazol-4-amine;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(pyridin-4-ylmethyl)propan-2-amine;2-methyl-N-(1,3-thiazol-4-ylmethyl)propan-2-amine;2-methyl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 157933732
2-[(2S)-3-[2-(2,3-dimethylimidazol-4-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;2-[(2S)-3-[2-(2,5-dimethylpyrazol-3-yl)propan-2-yl]-2-methyl-2H-benzimidazol-1-yl]-3-methyl-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylbenzimidazol-2-yl)propan-2-yl]-2H-benzimidazol-1-yl]-1,3-oxazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylindol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium;3-methyl-2-[(2S)-2-methyl-3-[2-(1-methylpyrrol-2-yl)propan-2-yl]-2H-imidazol-1-yl]-1,3-thiazol-3-ium
CID 158079434
N-benzyl-2-methylpropan-2-amine;tris(N-tert-butylaniline);N-tert-butyl-1-methylimidazol-2-amine;N-tert-butyl-1-methylimidazol-4-amine;N-tert-butyl-1,3-oxazol-2-amine;N-tert-butyl-1,3-oxazol-4-amine;N-tert-butylpyrazin-2-amine;N-tert-butylpyridin-2-amine;N-tert-butylpyridin-4-amine;N-tert-butylpyrimidin-2-amine;N-tert-butyl-1,3-thiazol-2-amine;N-tert-butyl-1,3-thiazol-4-amine;ethane;methane;2-methyl-N-(pyridin-2-ylmethyl)propan-2-amine;2-methyl-N-(pyridin-4-ylmethyl)propan-2-amine;2-methyl-N-(1,3-thiazol-4-ylmethyl)propan-2-amine;2-methyl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 158142560

Frequently Asked Questions

What is the IUPAC name of benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole?
The IUPAC name of benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole (CID 158313339) is benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole.
What is the SMILES notation for benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole?
The canonical SMILES for benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2ncncc2c1.c1ccccc1.c1ccn2ccnc2c1.c1ccncc1.c1cncnc1.c1cocn1.c1cscn1.c1ncon1.
What is the InChIKey of benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole?
The InChIKey is GNYIFEYLLDHGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2.C7H6N2.C6H6.C5H5N.C4H4N2.C3H3NO.C3H3NS.C2H2N2O.8C2H6/c1-2-4-8-7(3-1)5-9-6-10-8;1-2-5-9-6-4-8-7(9)3-1;2*1-2-4-6-5-3-1;1-2-5-4-6-3-1;2*1-2-5-3-4-1;1-3-2-5-4-1;8*1-2/h1-6H;1-6H;1-6H;1-5H;1-4H;2*1-3H;1-2H;8*1-2H3.
What are the key properties of benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole?
benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole has a molecular weight of 950.40 g/mol, XLogP of 16.31, 0 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;imidazo[1,2-a]pyridine;1,2,4-oxadiazole;1,3-oxazole;pyridine;pyrimidine;quinazoline;1,3-thiazole is sourced from PubChem (CID 158313339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).