[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C17H16BrN3O2S2 — CID 55529250

IUPAC[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C17H16BrN3O2S2/c18-16-4-3-12(25-16)11-20-5-7-21(8-6-20)17(22)13-10-14(23-19-13)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2
InChIKeyIGFQBYZLHIOPBS-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.19
Rot. Bonds4

About [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 55529250) has the molecular formula C17H16BrN3O2S2 and a molecular weight of 438.37 g/mol. Its IUPAC name is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID55529250
Molecular FormulaC17H16BrN3O2S2
Molecular Weight438.37 g/mol
Exact Mass436.99
IUPAC Name[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESO=C(c1cc(-c2cccs2)on1)N1CCN(Cc2ccc(Br)s2)CC1
InChIInChI=1S/C17H16BrN3O2S2/c18-16-4-3-12(25-16)11-20-5-7-21(8-6-20)17(22)13-10-14(23-19-13)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2
InChIKeyIGFQBYZLHIOPBS-UHFFFAOYSA-N
XLogP4.19
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(pyridin-3-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 134035765
[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 32854385
morpholin-4-yl-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 3242386
piperazin-1-yl-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 24858712
phenyl-[4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 8597017
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 51177009
furan-3-yl-[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 32534308
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(4-morpholin-4-yl-2-pyridinyl)methanone
CID 17431619
(4-hydroxy-4-methylpiperidin-1-yl)-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
CID 80706468
1-[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanone
CID 55515759
cyclohexyl-[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methanone
CID 128950819
1-morpholin-4-yl-3-[3-[[4-(5-thiophen-2-yl-1,2-oxazole-3-carbonyl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]propan-1-one
CID 20918534

Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 55529250) is [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is O=C(c1cc(-c2cccs2)on1)N1CCN(Cc2ccc(Br)s2)CC1.
What is the InChIKey of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is IGFQBYZLHIOPBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O2S2/c18-16-4-3-12(25-16)11-20-5-7-21(8-6-20)17(22)13-10-14(23-19-13)15-2-1-9-24-15/h1-4,9-10H,5-8,11H2.
What are the key properties of [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 438.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 55529250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).