2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide

C16H26BrN5O — CID 159858627

IUPAC2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide
SMILESC1C[NH2+]CCN1.CN1CCN(c2nc3ccccc3o2)CC1.[Br-]
InChIInChI=1S/C12H15N3O.C4H10N2.BrH/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12;1-2-6-4-3-5-1;/h2-5H,6-9H2,1H3;5-6H,1-4H2;1H
InChIKeyRVGRVWRUKMNUOO-UHFFFAOYSA-N
MW384.32 g/mol
LogP-3.26
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide

2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide (PubChem CID 159858627) has the molecular formula C16H26BrN5O and a molecular weight of 384.32 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide
PubChem CID159858627
Molecular FormulaC16H26BrN5O
Molecular Weight384.32 g/mol
Exact Mass383.13
IUPAC Name2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide
SMILESC1C[NH2+]CCN1.CN1CCN(c2nc3ccccc3o2)CC1.[Br-]
InChIInChI=1S/C12H15N3O.C4H10N2.BrH/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12;1-2-6-4-3-5-1;/h2-5H,6-9H2,1H3;5-6H,1-4H2;1H
InChIKeyRVGRVWRUKMNUOO-UHFFFAOYSA-N
XLogP-3.26
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 5-3.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 14792326
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
2-[(5R)-5-methyl-1,4-diazepan-1-yl]-1,3-benzoxazole
CID 174972137
2-(4-pyridin-4-ylpiperazin-1-yl)-1,3-benzoxazole
CID 36581573
2-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3-benzoxazole
CID 51179578
2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzoxazole
CID 24805905
2-(cyclohexylmethyl)-1,3-benzoxazole;methane;2-(4-methyl-1,4-diazepan-1-yl)-1,3-benzoxazole
CID 158767798
2-(4-benzhydrylpiperazin-1-yl)-1,3-benzoxazole
CID 24632071
[4-(1,3-benzoxazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 24632142
2-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-1,3-benzoxazole
CID 126770624
6-fluoro-2-(4-methylpiperazin-1-yl)-1,3-benzoxazole
CID 175649082
2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]-1,3-benzoxazole
CID 154581141

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide (CID 159858627) is 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide is C1C[NH2+]CCN1.CN1CCN(c2nc3ccccc3o2)CC1.[Br-].
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide?
The InChIKey is RVGRVWRUKMNUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O.C4H10N2.BrH/c1-14-6-8-15(9-7-14)12-13-10-4-2-3-5-11(10)16-12;1-2-6-4-3-5-1;/h2-5H,6-9H2,1H3;5-6H,1-4H2;1H.
What are the key properties of 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide?
2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide has a molecular weight of 384.32 g/mol, XLogP of -3.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole;piperazin-1-ium;bromide is sourced from PubChem (CID 159858627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).