1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone

C18H20ClN2O2S+ — CID 9092839

IUPAC1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H19ClN2O2S/c1-13(22)16-5-6-17(24-16)18(23)21-9-7-20(8-10-21)12-14-3-2-4-15(19)11-14/h2-6,11H,7-10,12H2,1H3/p+1
InChIKeyVZSUSXKNVRUZIP-UHFFFAOYSA-O
MW363.89 g/mol
LogP2.14
Rot. Bonds4

About 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone

1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone (PubChem CID 9092839) has the molecular formula C18H20ClN2O2S+ and a molecular weight of 363.89 g/mol. Its IUPAC name is 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone
PubChem CID9092839
Molecular FormulaC18H20ClN2O2S+
Molecular Weight363.89 g/mol
Exact Mass363.09
IUPAC Name1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C18H19ClN2O2S/c1-13(22)16-5-6-17(24-16)18(23)21-9-7-20(8-10-21)12-14-3-2-4-15(19)11-14/h2-6,11H,7-10,12H2,1H3/p+1
InChIKeyVZSUSXKNVRUZIP-UHFFFAOYSA-O
XLogP2.14
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone (CID 9092839) is 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(C(=O)N2CC[NH+](Cc3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone?
The InChIKey is VZSUSXKNVRUZIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19ClN2O2S/c1-13(22)16-5-6-17(24-16)18(23)21-9-7-20(8-10-21)12-14-3-2-4-15(19)11-14/h2-6,11H,7-10,12H2,1H3/p+1.
What are the key properties of 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone?
1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone has a molecular weight of 363.89 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-carbonyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 9092839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).