ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole

C47H88N8O2S — CID 157291042

About ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole

ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole (PubChem CID 157291042) has the molecular formula C47H88N8O2S and a molecular weight of 829.34 g/mol. Its IUPAC name is ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole
• PubChem CID: 157291042
• Molecular Formula: C47H88N8O2S
• Molecular Weight: 829.34 g/mol
• Exact Mass: 828.68
• IUPAC Name: ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole
• SMILES: CC.CC.CC.CC.CC.CC.CC.CC1=CCC=N1.CC1CCOC1.Cc1cccnc1.Cc1cnc[nH]1.Cc1cncnc1.Cc1cnco1.Cc1cncs1
• InChI: InChI=1S/C6H7N.C5H6N2.C5H7N.C5H10O.C4H6N2.C4H5NO.C4H5NS.7C2H6/c1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;3*1-4-2-5-3-6-4;7*1-2/h2-5H,1H3;2-4H,1H3;3-4H,2H2,1H3;5H,2-4H2,1H3;2-3H,1H3,(H,5,6);2*2-3H,1H3;7*1-2H3
• InChIKey: BAUPRLLKGHYOMJ-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 127.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.34
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole?

The IUPAC name of ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole (CID 157291042) is ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole.

What is the SMILES notation for ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole?

The canonical SMILES for ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC1=CCC=N1.CC1CCOC1.Cc1cccnc1.Cc1cnc[nH]1.Cc1cncnc1.Cc1cnco1.Cc1cncs1.

What is the InChIKey of ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole?

The InChIKey is BAUPRLLKGHYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C5H6N2.C5H7N.C5H10O.C4H6N2.C4H5NO.C4H5NS.7C2H6/c1-6-3-2-4-7-5-6;1-5-2-6-4-7-3-5;1-5-3-2-4-6-5;1-5-2-3-6-4-5;3*1-4-2-5-3-6-4;7*1-2/h2-5H,1H3;2-4H,1H3;3-4H,2H2,1H3;5H,2-4H2,1H3;2-3H,1H3,(H,5,6);2*2-3H,1H3;7*1-2H3.

What are the key properties of ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole?

ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole has a molecular weight of 829.34 g/mol, XLogP of 14.92, 0 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-methyl-1H-imidazole;5-methyl-1,3-oxazole;3-methyloxolane;3-methylpyridine;5-methylpyrimidine;5-methyl-3H-pyrrole;5-methyl-1,3-thiazole is sourced from PubChem (CID 157291042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).