N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

C20H22BrN3O3 — CID 83272653

IUPACN-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)N(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1
InChIInChI=1S/C20H22BrN3O3/c1-14(2)12-19(25)24(13-17-4-3-11-26-17)10-9-18-22-20(23-27-18)15-5-7-16(21)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyXTTHQCLMWOBCMR-UHFFFAOYSA-N
MW432.32 g/mol
LogP4.71
Rot. Bonds8

About N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide

N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (PubChem CID 83272653) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
PubChem CID83272653
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC NameN-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)CC(=O)N(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1
InChIInChI=1S/C20H22BrN3O3/c1-14(2)12-19(25)24(13-17-4-3-11-26-17)10-9-18-22-20(23-27-18)15-5-7-16(21)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyXTTHQCLMWOBCMR-UHFFFAOYSA-N
XLogP4.71
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-methylbenzamide
CID 83277431
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-butylfuran-2-carboxamide
CID 83273296
[3-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl-(furan-2-ylmethyl)amino]-2-hydroxypropyl] butanoate
CID 46015539
3-methyl-N-(2-phenylethyl)-N-[2-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 83280014
N-(furan-2-ylmethyl)-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 83279079
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)benzamide
CID 83277255
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)cyclopropanecarboxamide
CID 90488273
N,N-dibenzyl-3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 100759699
N-(furan-2-ylmethyl)-N-[2-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclopropanecarboxamide
CID 91635493
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-cyclohexylfuran-2-carboxamide
CID 83279040
N-[2-[3-(3-chloro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-4-(trifluoromethyl)benzamide
CID 83277254
N-cyclohexyl-N-[2-[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-3-methylbutanamide
CID 83283215

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The IUPAC name of N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide (CID 83272653) is N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The canonical SMILES for N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is CC(C)CC(=O)N(CCc1nc(-c2ccc(Br)cc2)no1)Cc1ccco1.
What is the InChIKey of N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The InChIKey is XTTHQCLMWOBCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-14(2)12-19(25)24(13-17-4-3-11-26-17)10-9-18-22-20(23-27-18)15-5-7-16(21)8-6-15/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide?
N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide has a molecular weight of 432.32 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-N-(furan-2-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 83272653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).