1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

C13H15BrClN3O3S — CID 119907033

IUPAC1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nc(-c3ccc(Br)s3)no2)CC1
InChIInChI=1S/C13H14BrN3O3S.ClH/c14-10-2-1-9(21-10)12-15-11(20-16-12)7-17-5-3-8(4-6-17)13(18)19;/h1-2,8H,3-7H2,(H,18,19);1H
InChIKeyRKUJPMQOLPXIRY-UHFFFAOYSA-N
MW408.71 g/mol
LogP3.28
Rot. Bonds4

About 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride

1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (PubChem CID 119907033) has the molecular formula C13H15BrClN3O3S and a molecular weight of 408.71 g/mol. Its IUPAC name is 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
PubChem CID119907033
Molecular FormulaC13H15BrClN3O3S
Molecular Weight408.71 g/mol
Exact Mass406.97
IUPAC Name1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride
SMILESCl.O=C(O)C1CCN(Cc2nc(-c3ccc(Br)s3)no2)CC1
InChIInChI=1S/C13H14BrN3O3S.ClH/c14-10-2-1-9(21-10)12-15-11(20-16-12)7-17-5-3-8(4-6-17)13(18)19;/h1-2,8H,3-7H2,(H,18,19);1H
InChIKeyRKUJPMQOLPXIRY-UHFFFAOYSA-N
XLogP3.28
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.71
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119908770
4-[4-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]benzamide
CID 86969602
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-3-ol
CID 56790665
[(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]methanol
CID 111333291
1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxylic acid
CID 43414257
(2R)-1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpyrrolidine-2-carboxamide
CID 99816776
3-(5-bromothiophen-2-yl)-5-[[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl]-1,2,4-oxadiazole
CID 86951882
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 63030665
N-propan-2-yl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidine-4-carboxamide
CID 43928606
5-[[4-(1H-benzimidazol-2-ylmethyl)piperazin-1-yl]methyl]-3-(5-bromothiophen-2-yl)-1,2,4-oxadiazole
CID 155968315
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxylic acid
CID 119907371
1-[[3-(3,4,5-trifluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904970

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride (CID 119907033) is 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is Cl.O=C(O)C1CCN(Cc2nc(-c3ccc(Br)s3)no2)CC1.
What is the InChIKey of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
The InChIKey is RKUJPMQOLPXIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S.ClH/c14-10-2-1-9(21-10)12-15-11(20-16-12)7-17-5-3-8(4-6-17)13(18)19;/h1-2,8H,3-7H2,(H,18,19);1H.
What are the key properties of 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride?
1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride has a molecular weight of 408.71 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 119907033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).