N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

C21H20BrN3O3 — CID 47072703

IUPACN-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccc(C(=O)NC3(c4cccc(Br)c4)CCOCC3)cc2)n1
InChIInChI=1S/C21H20BrN3O3/c1-14-23-20(28-25-14)16-7-5-15(6-8-16)19(26)24-21(9-11-27-12-10-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12H2,1H3,(H,24,26)
InChIKeyIPFDOCCUAGCSHD-UHFFFAOYSA-N
MW442.31 g/mol
LogP4.24
Rot. Bonds4

About N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide

N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (PubChem CID 47072703) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
PubChem CID47072703
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
SMILESCc1noc(-c2ccc(C(=O)NC3(c4cccc(Br)c4)CCOCC3)cc2)n1
InChIInChI=1S/C21H20BrN3O3/c1-14-23-20(28-25-14)16-7-5-15(6-8-16)19(26)24-21(9-11-27-12-10-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12H2,1H3,(H,24,26)
InChIKeyIPFDOCCUAGCSHD-UHFFFAOYSA-N
XLogP4.24
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-[(1-phenylcyclobutyl)methyl]benzamide
CID 134001912
N-[4-(3-bromophenyl)oxan-4-yl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 71883536
4-(3-bromophenyl)-N-methyloxan-4-amine
CID 83693917
trans-(1R,2R)-N-[4-(3-bromophenyl)oxan-4-yl]-2-cyclopropylcyclopropane-1-carboxamide
CID 97010988
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(4-morpholin-4-ylphenyl)benzamide
CID 36867179
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 51120737
N-[3-(methylcarbamoylamino)phenyl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 33439699
methyl N-[2-[[4-(3-bromophenyl)oxan-4-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 71886185
4-[[[4-(3-bromophenyl)oxan-4-yl]amino]methyl]-N-phenylbenzamide
CID 60572851
4-(aminomethyl)-N-[4-(3-fluorophenyl)oxan-4-yl]benzamide
CID 119342225
N-[4-(3-bromophenyl)oxan-4-yl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 138997374
N-(2-ethyl-2-hydroxybutyl)-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide
CID 111463535

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The IUPAC name of N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide (CID 47072703) is N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide.
What is the SMILES notation for N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The canonical SMILES for N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is Cc1noc(-c2ccc(C(=O)NC3(c4cccc(Br)c4)CCOCC3)cc2)n1.
What is the InChIKey of N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
The InChIKey is IPFDOCCUAGCSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-14-23-20(28-25-14)16-7-5-15(6-8-16)19(26)24-21(9-11-27-12-10-21)17-3-2-4-18(22)13-17/h2-8,13H,9-12H2,1H3,(H,24,26).
What are the key properties of N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide?
N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide has a molecular weight of 442.31 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromophenyl)oxan-4-yl]-4-(3-methyl-1,2,4-oxadiazol-5-yl)benzamide is sourced from PubChem (CID 47072703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).