1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid

C12H17BrN2O4S — CID 17387428

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2ccc(Br)s2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2S.C2H2O4/c1-12-4-6-13(7-5-12)8-9-2-3-10(11)14-9;3-1(4)2(5)6/h2-3H,4-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyNUHBACPZUWJJRG-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.41
Rot. Bonds2

About 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid

1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid (PubChem CID 17387428) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
PubChem CID17387428
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2ccc(Br)s2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2S.C2H2O4/c1-12-4-6-13(7-5-12)8-9-2-3-10(11)14-9;3-1(4)2(5)6/h2-3H,4-8H2,1H3;(H,3,4)(H,5,6)
InChIKeyNUHBACPZUWJJRG-UHFFFAOYSA-N
XLogP1.41
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid (CID 17387428) is 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid is CN1CCN(Cc2ccc(Br)s2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The InChIKey is NUHBACPZUWJJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S.C2H2O4/c1-12-4-6-13(7-5-12)8-9-2-3-10(11)14-9;3-1(4)2(5)6/h2-3H,4-8H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid has a molecular weight of 365.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 17387428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).