2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole

C23H20N2O2S — CID 129038043

IUPAC2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1
InChIInChI=1S/C23H20N2O2S/c1-13-5-7-17-15(11-13)24-21(26-17)19-9-10-20(28-19)22-25-16-12-14(23(2,3)4)6-8-18(16)27-22/h5-12H,1-4H3
InChIKeyKEGCXSDGMFGFSS-UHFFFAOYSA-N
MW388.49 g/mol
LogP6.97
Rot. Bonds2

About 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole

2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole (PubChem CID 129038043) has the molecular formula C23H20N2O2S and a molecular weight of 388.49 g/mol. Its IUPAC name is 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
PubChem CID129038043
Molecular FormulaC23H20N2O2S
Molecular Weight388.49 g/mol
Exact Mass388.12
IUPAC Name2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole
SMILESCc1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1
InChIInChI=1S/C23H20N2O2S/c1-13-5-7-17-15(11-13)24-21(26-17)19-9-10-20(28-19)22-25-16-12-14(23(2,3)4)6-8-18(16)27-22/h5-12H,1-4H3
InChIKeyKEGCXSDGMFGFSS-UHFFFAOYSA-N
XLogP6.97
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.49
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-tert-butyl-2-(2,5-dimethylphenyl)-1,3-benzoxazole
CID 46089173
2-[5-(1,3-benzoxazol-2-yl)thiophen-2-yl]-1,3-benzoxazole;5-methyl-2-[(E)-2-(5-methyl-1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole
CID 158708290
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
5-tert-butyl-2-(2-methylphenyl)-1,3-benzoxazole
CID 46085757
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-(3,5-difluorophenyl)-1,3-benzoxazole
CID 46089033
2-(3,5-dimethylphenyl)-5-methyl-1,3-benzoxazole
CID 46089200
2-[4-[3,5-bis[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]phenyl]phenyl]-5-methyl-1,3-benzoxazole
CID 22960109
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 950413
4-bromo-2-(5-tert-butyl-1,3-benzoxazol-2-yl)aniline
CID 63539691
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
2-(5-tert-butyl-1,3-benzoxazol-2-yl)-3-fluoroaniline
CID 43554572

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The IUPAC name of 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole (CID 129038043) is 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole.
What is the SMILES notation for 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The canonical SMILES for 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole is Cc1ccc2oc(-c3ccc(-c4nc5cc(C(C)(C)C)ccc5o4)s3)nc2c1.
What is the InChIKey of 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole?
The InChIKey is KEGCXSDGMFGFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2S/c1-13-5-7-17-15(11-13)24-21(26-17)19-9-10-20(28-19)22-25-16-12-14(23(2,3)4)6-8-18(16)27-22/h5-12H,1-4H3.
What are the key properties of 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole?
2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole has a molecular weight of 388.49 g/mol, XLogP of 6.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-tert-butyl-1,3-benzoxazol-2-yl)thiophen-2-yl]-5-methyl-1,3-benzoxazole is sourced from PubChem (CID 129038043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).