5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

C26H32N2O2S — CID 59962875

IUPAC5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(C4N=C5CC(C(C)(C)C)CCC5O4)s3)nc2c1
InChIInChI=1S/C26H32N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7,9,11-13,16,20,24H,8,10,14H2,1-6H3
InChIKeyHXKLTRFUTRXCCB-UHFFFAOYSA-N
MW436.62 g/mol
LogP7.54
Rot. Bonds2

About 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole

5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (PubChem CID 59962875) has the molecular formula C26H32N2O2S and a molecular weight of 436.62 g/mol. Its IUPAC name is 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
PubChem CID59962875
Molecular FormulaC26H32N2O2S
Molecular Weight436.62 g/mol
Exact Mass436.22
IUPAC Name5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole
SMILESCC(C)(C)c1ccc2oc(-c3ccc(C4N=C5CC(C(C)(C)C)CCC5O4)s3)nc2c1
InChIInChI=1S/C26H32N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7,9,11-13,16,20,24H,8,10,14H2,1-6H3
InChIKeyHXKLTRFUTRXCCB-UHFFFAOYSA-N
XLogP7.54
TPSA47.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.62
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole with MolForge

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Related Compounds

2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
CID 129038043
5-tert-butyl-2-[4-(5-tert-butyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole
CID 18381170
5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
5-tert-butyl-2-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
4-(5-tert-butyl-1,3-benzoxazol-2-yl)-N,N-diethylaniline
CID 67333199
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 43554572
5-tert-butyl-2-(2,4-difluorophenyl)-1,3-benzoxazole
CID 46089030
5-tert-butyl-2-(2,5-difluorophenyl)-1,3-benzoxazole
CID 46089031
5-tert-butyl-2-[(5-tert-butyl-1,3-benzoxazol-2-yl)methyl]-1,3-benzoxazole
CID 23468006
2-(6-bromo-1,3-benzodioxol-5-yl)-5-tert-butyl-1,3-benzoxazole
CID 46089076

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The IUPAC name of 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole (CID 59962875) is 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The canonical SMILES for 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is CC(C)(C)c1ccc2oc(-c3ccc(C4N=C5CC(C(C)(C)C)CCC5O4)s3)nc2c1.
What is the InChIKey of 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
The InChIKey is HXKLTRFUTRXCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O2S/c1-25(2,3)15-7-9-19-17(13-15)27-23(29-19)21-11-12-22(31-21)24-28-18-14-16(26(4,5)6)8-10-20(18)30-24/h7,9,11-13,16,20,24H,8,10,14H2,1-6H3.
What are the key properties of 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole?
5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole has a molecular weight of 436.62 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-[5-(5-tert-butyl-2,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole is sourced from PubChem (CID 59962875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).