ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene

C45H94N6O2S2 — CID 158350647

IUPACethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.C4H4S.C3H4N2.2C3H3NO.C3H3NS.12C2H6/c1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;12*1-2/h1-5H;1-4H;1-3H,(H,4,5);3*1-3H;12*1-2H3
InChIKeyGSGRFQMHTCDZSP-UHFFFAOYSA-N
MW815.42 g/mol
LogP18.05
Rot. Bonds

About ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene

ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene (PubChem CID 158350647) has the molecular formula C45H94N6O2S2 and a molecular weight of 815.42 g/mol. Its IUPAC name is ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene.

Molecular Properties

Compound Nameethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
PubChem CID158350647
Molecular FormulaC45H94N6O2S2
Molecular Weight815.42 g/mol
Exact Mass814.69
IUPAC Nameethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.C4H4S.C3H4N2.2C3H3NO.C3H3NS.12C2H6/c1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;12*1-2/h1-5H;1-4H;1-3H,(H,4,5);3*1-3H;12*1-2H3
InChIKeyGSGRFQMHTCDZSP-UHFFFAOYSA-N
XLogP18.05
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.42
LogP ≤ 518.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-(1H-imidazol-2-yl)-2-(1,2-oxazol-3-yl)-5-(1H-pyrrol-2-yl)-4-(1,2-thiazol-3-yl)-3-(1,3-thiazol-2-yl)pyrazol-1-yl]-1,3-oxazole
CID 140970264
4-[5-(1H-imidazol-2-yl)-1-(1,3-oxazol-2-yl)-1-pyridin-2-yl-1-(1H-pyrrol-2-yl)-4-(1,3-thiazol-2-yl)thiadiazol-1-yl]oxadiazole
CID 141142198
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
3,5-dimethyl-1,2,4-oxadiazole;3,5-dimethyl-1,2,4-thiadiazole;3,5-dimethyl-1H-1,2,4-triazole;ethane;1-methylimidazole;5-methyl-1H-imidazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;2-methylpyridine;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;4-methyl-1,2,4-triazole
CID 157415707
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
furan;1H-imidazole;4H-imidazole;methane;1,2-oxazole;1,3-oxazole;pyrazine;bis(pyridine);bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157529929
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
ethane;furan;1H-imidazole;oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyridine;1H-pyrrole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;bis(1H-1,2,4-triazole);2H-triazole
CID 157948950
1H-imidazole;1,2-oxazole;1,3-oxazole;propane;pyridine;1,3-thiazole;thiophene
CID 158040610
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
Decakis(2,2-dimethylpropane);1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene
CID 158350317
methane;2-propan-2-yl-1H-imidazole;4-propan-2-yl-2H-imidazole;tris(5-propan-2-yl-1H-imidazole);5-propan-2-yl-1,2-oxazole;5-propan-2-yl-1,3-oxazole;2-propan-2-yl-1H-pyrrole;bis(4-propan-2-yl-2H-pyrrole);tris(5-propan-2-yl-2H-pyrrole);5-propan-2-yl-3H-pyrrole;2-propan-2-yl-1,3-thiazole;4-propan-2-yl-1,3-thiazole;5-propan-2-yl-1,3-thiazole;2-propan-2-ylthiophene
CID 158789481

Frequently Asked Questions

What is the IUPAC name of ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The IUPAC name of ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene (CID 158350647) is ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene.
What is the SMILES notation for ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The canonical SMILES for ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1c[nH]cn1.c1ccncc1.c1ccsc1.c1cnoc1.c1cocn1.c1cscn1.
What is the InChIKey of ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
The InChIKey is GSGRFQMHTCDZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C4H4S.C3H4N2.2C3H3NO.C3H3NS.12C2H6/c1-2-4-6-5-3-1;1-2-4-5-3-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;12*1-2/h1-5H;1-4H;1-3H,(H,4,5);3*1-3H;12*1-2H3.
What are the key properties of ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene?
ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene has a molecular weight of 815.42 g/mol, XLogP of 18.05, 0 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1H-imidazole;1,2-oxazole;1,3-oxazole;pyridine;1,3-thiazole;thiophene is sourced from PubChem (CID 158350647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).