4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide

C19H13BrN4O2S — CID 39040541

IUPAC4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccc(Br)cc2)sc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H13BrN4O2S/c1-11-15(18-22-16(24-26-18)12-5-3-2-4-6-12)27-19(21-11)23-17(25)13-7-9-14(20)10-8-13/h2-10H,1H3,(H,21,23,25)
InChIKeyJHMITSSROAJLQK-UHFFFAOYSA-N
MW441.31 g/mol
LogP5.18
Rot. Bonds4

About 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide

4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide (PubChem CID 39040541) has the molecular formula C19H13BrN4O2S and a molecular weight of 441.31 g/mol. Its IUPAC name is 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
PubChem CID39040541
Molecular FormulaC19H13BrN4O2S
Molecular Weight441.31 g/mol
Exact Mass439.99
IUPAC Name4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
SMILESCc1nc(NC(=O)c2ccc(Br)cc2)sc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C19H13BrN4O2S/c1-11-15(18-22-16(24-26-18)12-5-3-2-4-6-12)27-19(21-11)23-17(25)13-7-9-14(20)10-8-13/h2-10H,1H3,(H,21,23,25)
InChIKeyJHMITSSROAJLQK-UHFFFAOYSA-N
XLogP5.18
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 39042536
3,4,5-trimethoxy-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39041216
5-(4-methylphenyl)-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-1,2-oxazole-3-carboxamide
CID 39041608
N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 39040887
N-[5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 39042983
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]acetamide
CID 46265245
4-fluoro-N-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-propan-2-yl-1,3-thiazol-2-yl]benzamide
CID 50754486
N-[4-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 50754591
N-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-4-methyl-1,3-thiazol-2-yl]furan-2-carboxamide
CID 39350111
4-(methoxymethyl)-N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)benzamide
CID 37201205
N-(4-methyl-5-phenyl-1,3-thiazol-2-yl)furan-3-carboxamide
CID 39189427
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-4-bromobenzamide
CID 7920269

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide (CID 39040541) is 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide is Cc1nc(NC(=O)c2ccc(Br)cc2)sc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is JHMITSSROAJLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2S/c1-11-15(18-22-16(24-26-18)12-5-3-2-4-6-12)27-19(21-11)23-17(25)13-7-9-14(20)10-8-13/h2-10H,1H3,(H,21,23,25).
What are the key properties of 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide?
4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 441.31 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 39040541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).