1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid

C12H16BrNO5S — CID 45156056

IUPAC1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C10H14BrNOS.C2H2O4/c11-8-5-10(14-7-8)6-12-3-1-9(13)2-4-12;3-1(4)2(5)6/h5,7,9,13H,1-4,6H2;(H,3,4)(H,5,6)
InChIKeyQJENRBJBMFVRNY-UHFFFAOYSA-N
MW366.23 g/mol
LogP1.62
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid

1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid (PubChem CID 45156056) has the molecular formula C12H16BrNO5S and a molecular weight of 366.23 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
PubChem CID45156056
Molecular FormulaC12H16BrNO5S
Molecular Weight366.23 g/mol
Exact Mass364.99
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
SMILESO=C(O)C(=O)O.OC1CCN(Cc2cc(Br)cs2)CC1
InChIInChI=1S/C10H14BrNOS.C2H2O4/c11-8-5-10(14-7-8)6-12-3-1-9(13)2-4-12;3-1(4)2(5)6/h5,7,9,13H,1-4,6H2;(H,3,4)(H,5,6)
InChIKeyQJENRBJBMFVRNY-UHFFFAOYSA-N
XLogP1.62
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[(4-bromothiophen-2-yl)methyl]pyrrolidine-3-carboxylic acid
CID 129368760
1-[(4-tert-butylthiophen-2-yl)methyl]piperidin-4-ol
CID 58333114
1-[(4-bromothiophen-2-yl)methyl]-3-ethylpiperidin-4-ol
CID 114510889
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63846149
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanamine
CID 63594782
2-[1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648060
N-[[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928141
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
CID 119917618
[(3R)-1-[(4-bromothiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 30842680
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
1-[(4-bromothiophen-2-yl)methyl]-4-methylpyrrolidin-3-ol
CID 130770047
1-[(4-bromothiophen-2-yl)methyl]pyrrole-3-carboxylic acid
CID 79103697

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid (CID 45156056) is 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid is O=C(O)C(=O)O.OC1CCN(Cc2cc(Br)cs2)CC1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
The InChIKey is QJENRBJBMFVRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNOS.C2H2O4/c11-8-5-10(14-7-8)6-12-3-1-9(13)2-4-12;3-1(4)2(5)6/h5,7,9,13H,1-4,6H2;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid?
1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid has a molecular weight of 366.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid is sourced from PubChem (CID 45156056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).