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

C12H17BrN2O4S — CID 45109741

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2cc(Br)cs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2S.C2H2O4/c1-12-2-4-13(5-3-12)7-10-6-9(11)8-14-10;3-1(4)2(5)6/h6,8H,2-5,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyNPDCPPDLZQJDBI-UHFFFAOYSA-N
MW365.25 g/mol
LogP1.41
Rot. Bonds2

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

1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid (PubChem CID 45109741) has the molecular formula C12H17BrN2O4S and a molecular weight of 365.25 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
PubChem CID45109741
Molecular FormulaC12H17BrN2O4S
Molecular Weight365.25 g/mol
Exact Mass364.01
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
SMILESCN1CCN(Cc2cc(Br)cs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H15BrN2S.C2H2O4/c1-12-2-4-13(5-3-12)7-10-6-9(11)8-14-10;3-1(4)2(5)6/h6,8H,2-5,7H2,1H3;(H,3,4)(H,5,6)
InChIKeyNPDCPPDLZQJDBI-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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Related Compounds

2-[4-[(4-Bromothiophen-2-yl)methyl]piperazin-1-yl]ethanol
CID 2843088
Cambridge id 5264572
CID 764145
Oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine
CID 90483644
N,1-dimethyl-N-(2-thienylmethyl)-4-piperidinamine oxalate
CID 2838357
1-Methylsulfonyl-4-(thiophen-2-ylmethyl)piperazine;oxalic acid
CID 2902954
N',N'-dimethyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine;oxalic acid
CID 17052918
1-[(5-Bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid
CID 17387428
3-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid
CID 43397028
2-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]acetic acid
CID 43397312
1-[(5-Bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45155975
1-[(4-Bromothiophen-2-yl)methyl]piperidin-4-ol;oxalic acid
CID 45156056
3-[4-[(5-Bromothiophen-2-yl)methyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 53524821

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid (CID 45109741) is 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid is CN1CCN(Cc2cc(Br)cs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
The InChIKey is NPDCPPDLZQJDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2S.C2H2O4/c1-12-2-4-13(5-3-12)7-10-6-9(11)8-14-10;3-1(4)2(5)6/h6,8H,2-5,7H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid?
1-[(4-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-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine;oxalic acid is sourced from PubChem (CID 45109741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).