4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

C17H14BrN3O2S — CID 17319539

IUPAC4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3O2S/c1-23-14-5-3-2-4-12(14)10-15-20-21-17(24-15)19-16(22)11-6-8-13(18)9-7-11/h2-9H,10H2,1H3,(H,19,21,22)
InChIKeyZNWNCIXVLIFRCF-UHFFFAOYSA-N
MW404.29 g/mol
LogP4.15
Rot. Bonds5

About 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide

4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 17319539) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID17319539
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1ccccc1Cc1nnc(NC(=O)c2ccc(Br)cc2)s1
InChIInChI=1S/C17H14BrN3O2S/c1-23-14-5-3-2-4-12(14)10-15-20-21-17(24-15)19-16(22)11-6-8-13(18)9-7-11/h2-9H,10H2,1H3,(H,19,21,22)
InChIKeyZNWNCIXVLIFRCF-UHFFFAOYSA-N
XLogP4.15
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319861
2,6-dichloro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17320202
2-fluoro-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 17319851
4-bromo-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4562211
2-(3,4-dimethoxyphenyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 17320259
N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-thiophen-2-ylacetamide
CID 7336987
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
CID 1086871
3-bromo-N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 23909333
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-(methoxymethyl)benzamide
CID 18189580
1-(2,2-dimethylpropanoyl)-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17224509
2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 51593290
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-fluorobenzamide
CID 741030

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 17319539) is 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1ccccc1Cc1nnc(NC(=O)c2ccc(Br)cc2)s1.
What is the InChIKey of 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZNWNCIXVLIFRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-23-14-5-3-2-4-12(14)10-15-20-21-17(24-15)19-16(22)11-6-8-13(18)9-7-11/h2-9H,10H2,1H3,(H,19,21,22).
What are the key properties of 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide?
4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 404.29 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[(2-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 17319539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).