N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

C20H16BrN3O3 — CID 35572657

IUPACN-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)Nc3nonc3-c3ccc(Br)cc3)c(C)c2cc1C
InChIInChI=1S/C20H16BrN3O3/c1-10-8-15-12(3)18(26-16(15)9-11(10)2)20(25)22-19-17(23-27-24-19)13-4-6-14(21)7-5-13/h4-9H,1-3H3,(H,22,24,25)
InChIKeyXQYVJRCTQCLWHO-UHFFFAOYSA-N
MW426.27 g/mol
LogP5.42
Rot. Bonds3

About N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide

N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 35572657) has the molecular formula C20H16BrN3O3 and a molecular weight of 426.27 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
PubChem CID35572657
Molecular FormulaC20H16BrN3O3
Molecular Weight426.27 g/mol
Exact Mass425.04
IUPAC NameN-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1cc2oc(C(=O)Nc3nonc3-c3ccc(Br)cc3)c(C)c2cc1C
InChIInChI=1S/C20H16BrN3O3/c1-10-8-15-12(3)18(26-16(15)9-11(10)2)20(25)22-19-17(23-27-24-19)13-4-6-14(21)7-5-13/h4-9H,1-3H3,(H,22,24,25)
InChIKeyXQYVJRCTQCLWHO-UHFFFAOYSA-N
XLogP5.42
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.27
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-3-methyl-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,5-oxadiazol-3-yl]-1-benzofuran-2-carboxamide
CID 19244845
5-chloro-N-[4-(3,4-dimethylphenyl)-1,2,5-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 17013417
4-bromo-2,6-difluoro-N-[4-(4-methylphenyl)-1,2,5-oxadiazol-3-yl]benzamide
CID 154793756
5-chloro-3-methyl-N-(4-methyl-1,2,5-oxadiazol-3-yl)-1-benzofuran-2-carboxamide
CID 17013415
5-chloro-3-methyl-N-(4-thiophen-2-yl-1,2,5-oxadiazol-3-yl)-1-benzofuran-2-carboxamide
CID 17013485
5-fluoro-N-[4-(4-methoxy-2-methylphenyl)-1,2,5-oxadiazol-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 19244347
5-bromo-N-(3-hydroxy-2-pyridinyl)-3-methyl-1-benzofuran-2-carboxamide
CID 18109302
5-bromo-3-methyl-N-pyridin-2-yl-1-benzofuran-2-carboxamide
CID 17461489
N-[4-(4-methoxy-3-methylphenyl)-1,2,5-oxadiazol-3-yl]-4-methylbenzamide
CID 17013592
5-bromo-3-methyl-N-(1-methylpyrazol-3-yl)-1-benzofuran-2-carboxamide
CID 17420094
N-[4-(4-methylphenyl)-1,2,5-oxadiazol-3-yl]naphthalene-1-carboxamide
CID 7708593
N-(4-acetylphenyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 2115784

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide (CID 35572657) is N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is Cc1cc2oc(C(=O)Nc3nonc3-c3ccc(Br)cc3)c(C)c2cc1C.
What is the InChIKey of N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is XQYVJRCTQCLWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3O3/c1-10-8-15-12(3)18(26-16(15)9-11(10)2)20(25)22-19-17(23-27-24-19)13-4-6-14(21)7-5-13/h4-9H,1-3H3,(H,22,24,25).
What are the key properties of N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide?
N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 426.27 g/mol, XLogP of 5.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromophenyl)-1,2,5-oxadiazol-3-yl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 35572657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).