2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole

C37H49N3O2S — CID 66963533

About 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole

2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole (PubChem CID 66963533) has the molecular formula C37H49N3O2S and a molecular weight of 599.89 g/mol. Its IUPAC name is 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole
• PubChem CID: 66963533
• Molecular Formula: C37H49N3O2S
• Molecular Weight: 599.89 g/mol
• Exact Mass: 599.35
• IUPAC Name: 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole
• SMILES: CCC(C)(C)c1cc(C(C)(C)CC)c2oc(-c3cnc(-c4nc5cc(C(C)(C)CC)cc(C(C)(C)CC)c5o4)s3)nc2c1
• InChI: InChI=1S/C37H49N3O2S/c1-13-34(5,6)22-17-24(36(9,10)15-3)29-26(19-22)39-31(41-29)28-21-38-33(43-28)32-40-27-20-23(35(7,8)14-2)18-25(30(27)42-32)37(11,12)16-4/h17-21H,13-16H2,1-12H3
• InChIKey: HYCARJOXRUGPOZ-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 64.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.89
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole?

The IUPAC name of 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole (CID 66963533) is 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole.

What is the SMILES notation for 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole?

The canonical SMILES for 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole is CCC(C)(C)c1cc(C(C)(C)CC)c2oc(-c3cnc(-c4nc5cc(C(C)(C)CC)cc(C(C)(C)CC)c5o4)s3)nc2c1.

What is the InChIKey of 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole?

The InChIKey is HYCARJOXRUGPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N3O2S/c1-13-34(5,6)22-17-24(36(9,10)15-3)29-26(19-22)39-31(41-29)28-21-38-33(43-28)32-40-27-20-23(35(7,8)14-2)18-25(30(27)42-32)37(11,12)16-4/h17-21H,13-16H2,1-12H3.

What are the key properties of 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole?

2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole has a molecular weight of 599.89 g/mol, XLogP of 11.51, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazol-2-yl]-1,3-thiazol-5-yl]-5,7-bis(2-methylbutan-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 66963533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).