1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine

C66H81N9O2S — CID 158953604

About 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine

1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine (PubChem CID 158953604) has the molecular formula C66H81N9O2S and a molecular weight of 1064.50 g/mol. Its IUPAC name is 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine.

Molecular Properties

• Compound Name: 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine
• PubChem CID: 158953604
• Molecular Formula: C66H81N9O2S
• Molecular Weight: 1064.50 g/mol
• Exact Mass: 1063.62
• IUPAC Name: 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine
• SMILES: CC(C)(C)c1ccc2occc2n1.CC(C)(C)c1cn2ccccc2n1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)n1cnc2ccccc21
• InChI: InChI=1S/3C11H14N2.2C11H13NO.C11H13NS/c1-11(2,3)9-8-13-7-5-4-6-10(13)12-9;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10-5-4-9-8(12-10)6-7-13-9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3
• InChIKey: JLSRKRAOIQNANA-UHFFFAOYSA-N
• XLogP: 18.13
• TPSA: 128.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1064.50
LogP ≤ 5	18.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine?

The IUPAC name of 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine (CID 158953604) is 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine.

What is the SMILES notation for 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine?

The canonical SMILES for 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine is CC(C)(C)c1ccc2occc2n1.CC(C)(C)c1cn2ccccc2n1.CC(C)(C)c1nc2ccccc2[nH]1.CC(C)(C)c1nc2ccccc2o1.CC(C)(C)c1nc2ccccc2s1.CC(C)(C)n1cnc2ccccc21.

What is the InChIKey of 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine?

The InChIKey is JLSRKRAOIQNANA-UHFFFAOYSA-N. The full InChI is InChI=1S/3C11H14N2.2C11H13NO.C11H13NS/c1-11(2,3)9-8-13-7-5-4-6-10(13)12-9;1-11(2,3)13-8-12-9-6-4-5-7-10(9)13;1-11(2,3)10-12-8-6-4-5-7-9(8)13-10;1-11(2,3)10-5-4-9-8(12-10)6-7-13-9;2*1-11(2,3)10-12-8-6-4-5-7-9(8)13-10/h2*4-8H,1-3H3;4-7H,1-3H3,(H,12,13);3*4-7H,1-3H3.

What are the key properties of 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine?

1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine has a molecular weight of 1064.50 g/mol, XLogP of 18.13, 0 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butylbenzimidazole;2-tert-butyl-1H-benzimidazole;2-tert-butyl-1,3-benzothiazole;2-tert-butyl-1,3-benzoxazole;5-tert-butylfuro[3,2-b]pyridine;2-tert-butylimidazo[1,2-a]pyridine is sourced from PubChem (CID 158953604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).