N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide

C26H25N3O2 — CID 2799942

IUPACN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C26H25N3O2/c1-17-8-7-9-19(16-17)23(30)27-22-11-6-5-10-21(22)25-29-28-24(31-25)18-12-14-20(15-13-18)26(2,3)4/h5-16H,1-4H3,(H,27,30)
InChIKeyNTMMEZVTIUJFOY-UHFFFAOYSA-N
MW411.51 g/mol
LogP6.26
Rot. Bonds4

About N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide

N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide (PubChem CID 2799942) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide
PubChem CID2799942
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC NameN-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1
InChIInChI=1S/C26H25N3O2/c1-17-8-7-9-19(16-17)23(30)27-22-11-6-5-10-21(22)25-29-28-24(31-25)18-12-14-20(15-13-18)26(2,3)4/h5-16H,1-4H3,(H,27,30)
InChIKeyNTMMEZVTIUJFOY-UHFFFAOYSA-N
XLogP6.26
TPSA68.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide (CID 2799942) is N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccccc2-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)c1.
What is the InChIKey of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide?
The InChIKey is NTMMEZVTIUJFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17-8-7-9-19(16-17)23(30)27-22-11-6-5-10-21(22)25-29-28-24(31-25)18-12-14-20(15-13-18)26(2,3)4/h5-16H,1-4H3,(H,27,30).
What are the key properties of N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide?
N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide has a molecular weight of 411.51 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 2799942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).