3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one

C48H51BrN10O8 — CID 158792804

IUPAC3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(CC(=O)c2ccc3[nH]c(=O)oc3c2)CC1.Cc1nc(-c2cccc(CBr)c2)no1.Cc1nc(-c2cccc(Cn3c(=O)oc4cc(C(=O)CN5CCN(C)CC5)ccc43)c2)no1
InChIInChI=1S/C24H25N5O4.C14H17N3O3.C10H9BrN2O/c1-16-25-23(26-33-16)19-5-3-4-17(12-19)14-29-20-7-6-18(13-22(20)32-24(29)31)21(30)15-28-10-8-27(2)9-11-28;1-16-4-6-17(7-5-16)9-12(18)10-2-3-11-13(8-10)20-14(19)15-11;1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h3-7,12-13H,8-11,14-15H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,15,19);2-5H,6H2,1H3
InChIKeyISMIWYUKPFOYMU-UHFFFAOYSA-N
MW975.90 g/mol
LogP5.92
Rot. Bonds11

About 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one

3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one (PubChem CID 158792804) has the molecular formula C48H51BrN10O8 and a molecular weight of 975.90 g/mol. Its IUPAC name is 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one
PubChem CID158792804
Molecular FormulaC48H51BrN10O8
Molecular Weight975.90 g/mol
Exact Mass974.31
IUPAC Name3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one
SMILESCN1CCN(CC(=O)c2ccc3[nH]c(=O)oc3c2)CC1.Cc1nc(-c2cccc(CBr)c2)no1.Cc1nc(-c2cccc(Cn3c(=O)oc4cc(C(=O)CN5CCN(C)CC5)ccc43)c2)no1
InChIInChI=1S/C24H25N5O4.C14H17N3O3.C10H9BrN2O/c1-16-25-23(26-33-16)19-5-3-4-17(12-19)14-29-20-7-6-18(13-22(20)32-24(29)31)21(30)15-28-10-8-27(2)9-11-28;1-16-4-6-17(7-5-16)9-12(18)10-2-3-11-13(8-10)20-14(19)15-11;1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h3-7,12-13H,8-11,14-15H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,15,19);2-5H,6H2,1H3
InChIKeyISMIWYUKPFOYMU-UHFFFAOYSA-N
XLogP5.92
TPSA206.08 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500975.90
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one (CID 158792804) is 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one is CN1CCN(CC(=O)c2ccc3[nH]c(=O)oc3c2)CC1.Cc1nc(-c2cccc(CBr)c2)no1.Cc1nc(-c2cccc(Cn3c(=O)oc4cc(C(=O)CN5CCN(C)CC5)ccc43)c2)no1.
What is the InChIKey of 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is ISMIWYUKPFOYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4.C14H17N3O3.C10H9BrN2O/c1-16-25-23(26-33-16)19-5-3-4-17(12-19)14-29-20-7-6-18(13-22(20)32-24(29)31)21(30)15-28-10-8-27(2)9-11-28;1-16-4-6-17(7-5-16)9-12(18)10-2-3-11-13(8-10)20-14(19)15-11;1-7-12-10(13-14-7)9-4-2-3-8(5-9)6-11/h3-7,12-13H,8-11,14-15H2,1-2H3;2-3,8H,4-7,9H2,1H3,(H,15,19);2-5H,6H2,1H3.
What are the key properties of 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one?
3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 975.90 g/mol, XLogP of 5.92, 11 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(bromomethyl)phenyl]-5-methyl-1,2,4-oxadiazole;3-[[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl]-6-[2-(4-methylpiperazin-1-yl)acetyl]-1,3-benzoxazol-2-one;6-[2-(4-methylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158792804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).