N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide

C20H25ClN3O2S+ — CID 9020769

IUPACN-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)CCCc2cccs2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H24ClN3O2S/c21-17-7-1-2-8-18(17)22-19(25)15-23-10-12-24(13-11-23)20(26)9-3-5-16-6-4-14-27-16/h1-2,4,6-8,14H,3,5,9-13,15H2,(H,22,25)/p+1
InChIKeyVKDDGTLIDRKJIU-UHFFFAOYSA-O
MW406.96 g/mol
LogP2.09
Rot. Bonds7

About N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide

N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9020769) has the molecular formula C20H25ClN3O2S+ and a molecular weight of 406.96 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9020769
Molecular FormulaC20H25ClN3O2S+
Molecular Weight406.96 g/mol
Exact Mass406.14
IUPAC NameN-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide
SMILESO=C(C[NH+]1CCN(C(=O)CCCc2cccs2)CC1)Nc1ccccc1Cl
InChIInChI=1S/C20H24ClN3O2S/c21-17-7-1-2-8-18(17)22-19(25)15-23-10-12-24(13-11-23)20(26)9-3-5-16-6-4-14-27-16/h1-2,4,6-8,14H,3,5,9-13,15H2,(H,22,25)/p+1
InChIKeyVKDDGTLIDRKJIU-UHFFFAOYSA-O
XLogP2.09
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
N-(2-chlorophenyl)-2-[4-(naphthalene-1-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9020631
2-[4-(2-chlorophenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028497
2-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-ium-1-yl]-N-(2-ethylphenyl)acetamide
CID 9022344
1-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 26872241
1-(4-benzylpiperazin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 78774501
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-4-ium-1-yl]-4-thiophen-2-ylbutan-1-one
CID 9237891
N-(2-chlorophenyl)-2-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020657
N-(2-chlorophenyl)-2-[4-[(4-fluorophenyl)carbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214651
N-(2-chlorophenyl)-2-[4-(5-methyl-4-propylthiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 9372163
N-(2-chlorophenyl)-2-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]piperazin-1-ium-1-yl]acetamide
CID 9020805
1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide (CID 9020769) is N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide is O=C(C[NH+]1CCN(C(=O)CCCc2cccs2)CC1)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is VKDDGTLIDRKJIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O2S/c21-17-7-1-2-8-18(17)22-19(25)15-23-10-12-24(13-11-23)20(26)9-3-5-16-6-4-14-27-16/h1-2,4,6-8,14H,3,5,9-13,15H2,(H,22,25)/p+1.
What are the key properties of N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide?
N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 406.96 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[4-(4-thiophen-2-ylbutanoyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9020769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).