1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid

C17H21N3O4S — CID 2846096

IUPAC1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccccn3)CC2)s1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3S.C2H2O4/c1-13-5-6-14(19-13)12-17-8-10-18(11-9-17)15-4-2-3-7-16-15;3-1(4)2(5)6/h2-7H,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyVDKQDHHRLPWQLA-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.93
Rot. Bonds3

About 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid

1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid (PubChem CID 2846096) has the molecular formula C17H21N3O4S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid
PubChem CID2846096
Molecular FormulaC17H21N3O4S
Molecular Weight363.44 g/mol
Exact Mass363.13
IUPAC Name1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid
SMILESCc1ccc(CN2CCN(c3ccccn3)CC2)s1.O=C(O)C(=O)O
InChIInChI=1S/C15H19N3S.C2H2O4/c1-13-5-6-14(19-13)12-17-8-10-18(11-9-17)15-4-2-3-7-16-15;3-1(4)2(5)6/h2-7H,8-12H2,1H3;(H,3,4)(H,5,6)
InChIKeyVDKQDHHRLPWQLA-UHFFFAOYSA-N
XLogP1.93
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 18930024
Piperazine, 1-(2-pyridinyl)-4-(3-(1-pyrrolidinyl)propyl)-, ethanedioate (1:3)
CID 24842287
N-(2-thienylmethyl)-N-(2-(trimethyl-5-azanyl)ethyl)-2-pyridinamine
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1-[(5-Methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine
CID 783472
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CID 118747054
Acetamide, N,N-dimethyl-2-(2-pyridinyl(2-thienylmethyl)amino)-
CID 190760
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Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid (CID 2846096) is 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid is Cc1ccc(CN2CCN(c3ccccn3)CC2)s1.O=C(O)C(=O)O.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid?
The InChIKey is VDKQDHHRLPWQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S.C2H2O4/c1-13-5-6-14(19-13)12-17-8-10-18(11-9-17)15-4-2-3-7-16-15;3-1(4)2(5)6/h2-7H,8-12H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid?
1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid has a molecular weight of 363.44 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methyl]-4-pyridin-2-ylpiperazine;oxalic acid is sourced from PubChem (CID 2846096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).