5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole

C19H19BrN6OS — CID 155968315

IUPAC5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5[nH]4)CC3)n2)s1
InChIInChI=1S/C19H19BrN6OS/c20-16-6-5-15(28-16)19-23-18(27-24-19)12-26-9-7-25(8-10-26)11-17-21-13-3-1-2-4-14(13)22-17/h1-6H,7-12H2,(H,21,22)
InChIKeyIDJPHSPFUZZLGU-UHFFFAOYSA-N
MW459.37 g/mol
LogP3.75
Rot. Bonds5

About 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole

5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole (PubChem CID 155968315) has the molecular formula C19H19BrN6OS and a molecular weight of 459.37 g/mol. Its IUPAC name is 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole
PubChem CID155968315
Molecular FormulaC19H19BrN6OS
Molecular Weight459.37 g/mol
Exact Mass458.05
IUPAC Name5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole
SMILESBrc1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5[nH]4)CC3)n2)s1
InChIInChI=1S/C19H19BrN6OS/c20-16-6-5-15(28-16)19-23-18(27-24-19)12-26-9-7-25(8-10-26)11-17-21-13-3-1-2-4-14(13)22-17/h1-6H,7-12H2,(H,21,22)
InChIKeyIDJPHSPFUZZLGU-UHFFFAOYSA-N
XLogP3.75
TPSA74.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 86951882
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907033
4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
2-(piperidin-1-ylmethyl)-1H-benzimidazole;dihydrochloride
CID 3063303
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56790665
2-[(4-ethyl-1,4-diazepan-1-yl)methyl]-1H-benzimidazole
CID 142265346
2-[[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11738728
[(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111333291
2-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-1H-benzimidazole
CID 11289781
5-[[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]methyl]-3-(4-chlorophenyl)-1,2,4-oxadiazole
CID 86885567
2-[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]-1-phenylethanone;oxalic acid
CID 71780693
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole (CID 155968315) is 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole is Brc1ccc(-c2noc(CN3CCN(Cc4nc5ccccc5[nH]4)CC3)n2)s1.
What is the InChIKey of 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole?
The InChIKey is IDJPHSPFUZZLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN6OS/c20-16-6-5-15(28-16)19-23-18(27-24-19)12-26-9-7-25(8-10-26)11-17-21-13-3-1-2-4-14(13)22-17/h1-6H,7-12H2,(H,21,22).
What are the key properties of 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole?
5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole has a molecular weight of 459.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 155968315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).