[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

C18H19ClN2O5S — CID 2926890

IUPAC[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H17ClN2OS.C2H2O4/c17-14-5-2-1-4-13(14)12-18-7-9-19(10-8-18)16(20)15-6-3-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyWEJZOKYWYSOXFM-UHFFFAOYSA-N
MW410.88 g/mol
LogP2.52
Rot. Bonds3

About [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid

[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (PubChem CID 2926890) has the molecular formula C18H19ClN2O5S and a molecular weight of 410.88 g/mol. Its IUPAC name is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
PubChem CID2926890
Molecular FormulaC18H19ClN2O5S
Molecular Weight410.88 g/mol
Exact Mass410.07
IUPAC Name[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid
SMILESO=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C16H17ClN2OS.C2H2O4/c17-14-5-2-1-4-13(14)12-18-7-9-19(10-8-18)16(20)15-6-3-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)
InChIKeyWEJZOKYWYSOXFM-UHFFFAOYSA-N
XLogP2.52
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 52.52
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

[4-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 32903871
oxalic acid;thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 17366168
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 110412017
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 19294950
2-(2-chlorophenyl)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 110709213
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
1-[(4-bromophenyl)methyl]-4-[(2-chlorophenyl)methyl]piperazine;oxalic acid
CID 90486163
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100
N-[5-[(2-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 24594565
4-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]butanoic acid
CID 28708467

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The IUPAC name of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid (CID 2926890) is [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid.
What is the SMILES notation for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The canonical SMILES for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is O=C(O)C(=O)O.O=C(c1cccs1)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
The InChIKey is WEJZOKYWYSOXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS.C2H2O4/c17-14-5-2-1-4-13(14)12-18-7-9-19(10-8-18)16(20)15-6-3-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6).
What are the key properties of [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid?
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid has a molecular weight of 410.88 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chlorophenyl)methyl]piperazin-1-yl]-thiophen-2-ylmethanone;oxalic acid is sourced from PubChem (CID 2926890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).