4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide

C28H22N4O2S — CID 24961935

IUPAC4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(Oc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O2S/c1-32(22-12-6-3-7-13-22)27(33)20-16-18-23(19-17-20)34-25-15-9-8-14-24(25)26-30-31-28(35-26)29-21-10-4-2-5-11-21/h2-19H,1H3,(H,29,31)
InChIKeyPYKFXBPJXXKHTQ-UHFFFAOYSA-N
MW478.58 g/mol
LogP7.02
Rot. Bonds7

About 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide

4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide (PubChem CID 24961935) has the molecular formula C28H22N4O2S and a molecular weight of 478.58 g/mol. Its IUPAC name is 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide
PubChem CID24961935
Molecular FormulaC28H22N4O2S
Molecular Weight478.58 g/mol
Exact Mass478.15
IUPAC Name4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide
SMILESCN(C(=O)c1ccc(Oc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1)c1ccccc1
InChIInChI=1S/C28H22N4O2S/c1-32(22-12-6-3-7-13-22)27(33)20-16-18-23(19-17-20)34-25-15-9-8-14-24(25)26-30-31-28(35-26)29-21-10-4-2-5-11-21/h2-19H,1H3,(H,29,31)
InChIKeyPYKFXBPJXXKHTQ-UHFFFAOYSA-N
XLogP7.02
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.58
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide?
The IUPAC name of 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide (CID 24961935) is 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide is CN(C(=O)c1ccc(Oc2ccccc2-c2nnc(Nc3ccccc3)s2)cc1)c1ccccc1.
What is the InChIKey of 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide?
The InChIKey is PYKFXBPJXXKHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O2S/c1-32(22-12-6-3-7-13-22)27(33)20-16-18-23(19-17-20)34-25-15-9-8-14-24(25)26-30-31-28(35-26)29-21-10-4-2-5-11-21/h2-19H,1H3,(H,29,31).
What are the key properties of 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide?
4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide has a molecular weight of 478.58 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-anilino-1,3,4-thiadiazol-2-yl)phenoxy]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 24961935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).