N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide

C20H15BrN4O2S — CID 50834126

IUPACN-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nc(-c2cccc(-c3noc(C(=O)NCc4cccc(Br)c4)n3)c2)cs1
InChIInChI=1S/C20H15BrN4O2S/c1-12-23-17(11-28-12)14-5-3-6-15(9-14)18-24-20(27-25-18)19(26)22-10-13-4-2-7-16(21)8-13/h2-9,11H,10H2,1H3,(H,22,26)
InChIKeyRIGQEUTYURUJRC-UHFFFAOYSA-N
MW455.34 g/mol
LogP4.86
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide

N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 50834126) has the molecular formula C20H15BrN4O2S and a molecular weight of 455.34 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID50834126
Molecular FormulaC20H15BrN4O2S
Molecular Weight455.34 g/mol
Exact Mass454.01
IUPAC NameN-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide
SMILESCc1nc(-c2cccc(-c3noc(C(=O)NCc4cccc(Br)c4)n3)c2)cs1
InChIInChI=1S/C20H15BrN4O2S/c1-12-23-17(11-28-12)14-5-3-6-15(9-14)18-24-20(27-25-18)19(26)22-10-13-4-2-7-16(21)8-13/h2-9,11H,10H2,1H3,(H,22,26)
InChIKeyRIGQEUTYURUJRC-UHFFFAOYSA-N
XLogP4.86
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.34
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide (CID 50834126) is N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide is Cc1nc(-c2cccc(-c3noc(C(=O)NCc4cccc(Br)c4)n3)c2)cs1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is RIGQEUTYURUJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN4O2S/c1-12-23-17(11-28-12)14-5-3-6-15(9-14)18-24-20(27-25-18)19(26)22-10-13-4-2-7-16(21)8-13/h2-9,11H,10H2,1H3,(H,22,26).
What are the key properties of N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide?
N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 455.34 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 50834126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).