1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine

C₁₃₆H₂₅₆N₁₀O₄S₂ — CID 158998833

About 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine (PubChem CID 158998833) has the molecular formula C₁₃₆H₂₅₆N₁₀O₄S₂ and a molecular weight of 2159.74 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine.

Molecular Properties

• Compound Name: 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
• PubChem CID: 158998833
• Molecular Formula: C₁₃₆H₂₅₆N₁₀O₄S₂
• Molecular Weight: 2159.74 g/mol
• Exact Mass: 2157.96
• IUPAC Name: 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine
• SMILES: C1CCCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1
• InChI: InChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C5H10O.C5H10.C4H10N2.C4H9NO.11C4H10.11C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;11*1-4(2)3;11*1-2/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;11*4H,1-3H3;11*1-2H3
• InChIKey: JRBXSKYWMOMRIL-UHFFFAOYSA-N
• XLogP: 46.25
• TPSA: 179.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2159.74
LogP ≤ 5	46.25
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?

The IUPAC name of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine (CID 158998833) is 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine.

What is the SMILES notation for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?

The canonical SMILES for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine is C1CCCC1.C1CCOCC1.C1CNCCN1.C1COCCN1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.

What is the InChIKey of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?

The InChIKey is JRBXSKYWMOMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N.C8H6O.C8H6S.2C7H6N2.C7H5NO.C7H5NS.C5H10O.C5H10.C4H10N2.C4H9NO.11C4H10.11C2H6/c3*1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-3-6-4-2-5-1;11*1-4(2)3;11*1-2/h1-6,9H;2*1-6H;2*1-5H,(H,8,9);2*1-5H;1-5H2;1-5H2;5-6H,1-4H2;5H,1-4H2;11*4H,1-3H3;11*1-2H3.

What are the key properties of 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine?

1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine has a molecular weight of 2159.74 g/mol, XLogP of 46.25, 0 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cyclopentane;ethane;1H-indazole;1H-indole;undecakis(2-methylpropane);morpholine;oxane;piperazine is sourced from PubChem (CID 158998833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158998833 — identifiers, structure, computed properties (public domain)

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