2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide

C20H20BrN3O3 — CID 124712245

IUPAC2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(-c2noc([C@@H](NC(=O)c3ccccc3Br)C(C)C)n2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-12(2)17(22-19(25)15-6-4-5-7-16(15)21)20-23-18(24-27-20)13-8-10-14(26-3)11-9-13/h4-12,17H,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZMQRJWOZZNPGTD-KRWDZBQOSA-N
MW430.30 g/mol
LogP4.63
Rot. Bonds6

About 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide

2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide (PubChem CID 124712245) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
PubChem CID124712245
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
SMILESCOc1ccc(-c2noc([C@@H](NC(=O)c3ccccc3Br)C(C)C)n2)cc1
InChIInChI=1S/C20H20BrN3O3/c1-12(2)17(22-19(25)15-6-4-5-7-16(15)21)20-23-18(24-27-20)13-8-10-14(26-3)11-9-13/h4-12,17H,1-3H3,(H,22,25)/t17-/m0/s1
InChIKeyZMQRJWOZZNPGTD-KRWDZBQOSA-N
XLogP4.63
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 118984645
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]naphthalene-1-carboxamide
CID 118984652
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-2-chlorobenzamide
CID 98234867
2-bromo-N-[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101490
5-(4-bromophenyl)-N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]-1,2-oxazole-3-carboxamide
CID 110210584
3,4-dichloro-N-[(1R)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 124848916
N-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101424
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740
2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-propan-2-ylbenzamide
CID 3267440
N-[(1R)-1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]furan-2-carboxamide
CID 98234869
2-chloro-N-[1-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide
CID 83288196
5-methyl-N-[(1R)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]-1,2-oxazole-3-carboxamide
CID 95164209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide?
The IUPAC name of 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide (CID 124712245) is 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide.
What is the SMILES notation for 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide?
The canonical SMILES for 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide is COc1ccc(-c2noc([C@@H](NC(=O)c3ccccc3Br)C(C)C)n2)cc1.
What is the InChIKey of 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide?
The InChIKey is ZMQRJWOZZNPGTD-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-12(2)17(22-19(25)15-6-4-5-7-16(15)21)20-23-18(24-27-20)13-8-10-14(26-3)11-9-13/h4-12,17H,1-3H3,(H,22,25)/t17-/m0/s1.
What are the key properties of 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide?
2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide has a molecular weight of 430.30 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(1S)-1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 124712245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).