N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

C20H14BrN3O3S — CID 2203142

IUPACN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1cccs1
InChIInChI=1S/C20H14BrN3O3S/c21-14-5-9-16(10-6-14)26-12-18-23-19(24-27-18)13-3-7-15(8-4-13)22-20(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,25)
InChIKeyVXWIKVVCYOWVQO-UHFFFAOYSA-N
MW456.32 g/mol
LogP5.39
Rot. Bonds6

About N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide

N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (PubChem CID 2203142) has the molecular formula C20H14BrN3O3S and a molecular weight of 456.32 g/mol. Its IUPAC name is N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
PubChem CID2203142
Molecular FormulaC20H14BrN3O3S
Molecular Weight456.32 g/mol
Exact Mass454.99
IUPAC NameN-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1cccs1
InChIInChI=1S/C20H14BrN3O3S/c21-14-5-9-16(10-6-14)26-12-18-23-19(24-27-18)13-3-7-15(8-4-13)22-20(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,25)
InChIKeyVXWIKVVCYOWVQO-UHFFFAOYSA-N
XLogP5.39
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.32
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(thiophene-2-carbonylamino)phenyl] 3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoate
CID 35625078
N-[4-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide
CID 2203267
[3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl 4-(thiophene-2-carbonylamino)benzoate
CID 31057212
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(thiophene-2-carbonylamino)benzoate
CID 8597757
5-bromo-N-[4-[5-[(4-propylphenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]furan-2-carboxamide
CID 5076685
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 17052757
N-[4-[4-[5-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]phenyl]acetamide
CID 53103325
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-phenoxyphenyl)propanamide
CID 100759603
N-propyl-5-[[4-(thiophene-2-carbonylamino)phenoxy]methyl]-1,2-oxazole-3-carboxamide
CID 53110194
N-[4-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]acetamide
CID 17427274
[2-(4-bromophenyl)-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 43029130
N-[2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]thiophene-2-carboxamide
CID 83289766

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide (CID 2203142) is N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(-c2noc(COc3ccc(Br)cc3)n2)cc1)c1cccs1.
What is the InChIKey of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
The InChIKey is VXWIKVVCYOWVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3S/c21-14-5-9-16(10-6-14)26-12-18-23-19(24-27-18)13-3-7-15(8-4-13)22-20(25)17-2-1-11-28-17/h1-11H,12H2,(H,22,25).
What are the key properties of N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide?
N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 456.32 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(4-bromophenoxy)methyl]-1,2,4-oxadiazol-3-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2203142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).