5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide

C21H15BrN4O3S — CID 38035727

IUPAC5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)NNC(=O)c4ccc(Br)s4)cc3)o2)c1
InChIInChI=1S/C21H15BrN4O3S/c1-12-3-2-4-15(11-12)21-26-25-20(29-21)14-7-5-13(6-8-14)18(27)23-24-19(28)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,24,28)
InChIKeyWYKNALJEVXLDKV-UHFFFAOYSA-N
MW483.35 g/mol
LogP4.61
Rot. Bonds4

About 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide

5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide (PubChem CID 38035727) has the molecular formula C21H15BrN4O3S and a molecular weight of 483.35 g/mol. Its IUPAC name is 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide.

Molecular Properties

Compound Name5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide
PubChem CID38035727
Molecular FormulaC21H15BrN4O3S
Molecular Weight483.35 g/mol
Exact Mass482.00
IUPAC Name5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)NNC(=O)c4ccc(Br)s4)cc3)o2)c1
InChIInChI=1S/C21H15BrN4O3S/c1-12-3-2-4-15(11-12)21-26-25-20(29-21)14-7-5-13(6-8-14)18(27)23-24-19(28)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,24,28)
InChIKeyWYKNALJEVXLDKV-UHFFFAOYSA-N
XLogP4.61
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.35
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dimethylphenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708165
N-(3-methylbutan-2-yl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 43048902
N'-[2-(1H-indol-3-yl)acetyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzohydrazide
CID 38035970
N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55672183
2-chloro-N-[2-[[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]ethyl]benzamide
CID 55659481
N-ethyl-N-methyl-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 134063386
N-(3-chloro-4-fluorophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708774
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 38040917
2-(3-methylphenyl)-5-[4-[tris[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]phenyl]-1,3,4-oxadiazole
CID 153436703
4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-(3-phenoxypropyl)benzamide
CID 33048681
N-[4-(cyclopentylcarbamoyl)phenyl]-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 55820403
N'-(5-bromothiophene-2-carbonyl)-6-methylpyridine-3-carbohydrazide
CID 32770697

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide?
The IUPAC name of 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide (CID 38035727) is 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide.
What is the SMILES notation for 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide?
The canonical SMILES for 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide is Cc1cccc(-c2nnc(-c3ccc(C(=O)NNC(=O)c4ccc(Br)s4)cc3)o2)c1.
What is the InChIKey of 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide?
The InChIKey is WYKNALJEVXLDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrN4O3S/c1-12-3-2-4-15(11-12)21-26-25-20(29-21)14-7-5-13(6-8-14)18(27)23-24-19(28)16-9-10-17(22)30-16/h2-11H,1H3,(H,23,27)(H,24,28).
What are the key properties of 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide?
5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide has a molecular weight of 483.35 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]thiophene-2-carbohydrazide is sourced from PubChem (CID 38035727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).