4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C21H19N5O2S — CID 78820801

IUPAC4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)Nc4nnc(C(C)C)s4)cc3)o2)cc1
InChIInChI=1S/C21H19N5O2S/c1-12(2)20-25-26-21(29-20)22-17(27)14-8-10-16(11-9-14)19-24-23-18(28-19)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H,22,26,27)
InChIKeyHSUIOXYOJHUOFM-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.94
Rot. Bonds5

About 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 78820801) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID78820801
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCc1ccc(-c2nnc(-c3ccc(C(=O)Nc4nnc(C(C)C)s4)cc3)o2)cc1
InChIInChI=1S/C21H19N5O2S/c1-12(2)20-25-26-21(29-20)22-17(27)14-8-10-16(11-9-14)19-24-23-18(28-19)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H,22,26,27)
InChIKeyHSUIOXYOJHUOFM-UHFFFAOYSA-N
XLogP4.94
TPSA93.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-iodo-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623816
4-methyl-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 2675853
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
4-N-tert-butyl-1-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 48851135
4-methyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 676913
N-(5-benzhydryl-1,3,4-thiadiazol-2-yl)-4-methylbenzamide
CID 71946256
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(trifluoromethylsulfanyl)benzamide
CID 24506412
4-(cyanomethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179647
2-[4-(4-methylphenyl)phenoxy]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 19170983
N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propan-2-ylbenzamide
CID 848587
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-pentan-3-ylbenzamide
CID 17495617

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 78820801) is 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is Cc1ccc(-c2nnc(-c3ccc(C(=O)Nc4nnc(C(C)C)s4)cc3)o2)cc1.
What is the InChIKey of 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is HSUIOXYOJHUOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-12(2)20-25-26-21(29-20)22-17(27)14-8-10-16(11-9-14)19-24-23-18(28-19)15-6-4-13(3)5-7-15/h4-12H,1-3H3,(H,22,26,27).
What are the key properties of 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 405.48 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 78820801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).