2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

C11H16ClN2OS+ — CID 7131789

IUPAC2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CCl)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C11H15ClN2OS/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2/p+1
InChIKeyCNYRPLHEARDSQA-UHFFFAOYSA-O
MW259.78 g/mol
LogP0.21
Rot. Bonds3

About 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 7131789) has the molecular formula C11H16ClN2OS+ and a molecular weight of 259.78 g/mol. Its IUPAC name is 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID7131789
Molecular FormulaC11H16ClN2OS+
Molecular Weight259.78 g/mol
Exact Mass259.07
IUPAC Name2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESO=C(CCl)N1CC[NH+](Cc2cccs2)CC1
InChIInChI=1S/C11H15ClN2OS/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2/p+1
InChIKeyCNYRPLHEARDSQA-UHFFFAOYSA-O
XLogP0.21
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.78
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chloroacetyl)-4-(thiophen-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 175908520
1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-4-ium-1-yl]-3-thiophen-2-ylpropan-1-one
CID 9117209
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9267280
2-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]propyl]-3H-quinazolin-4-one
CID 135718354
2-thiophen-2-yl-1-[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]ethanone
CID 110364980
1,3-benzodioxol-5-ylmethyl-methyl-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethyl]azanium
CID 8924305
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 8684500
2-chloro-1-(4-thiophen-2-ylpiperidin-1-yl)ethanone
CID 82130314
(4R)-1-(2-chlorophenyl)-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-carbonyl]pyrrolidin-2-one
CID 9119468
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]ethanone
CID 8834739
4-fluoro-N-[(2S)-3-methyl-1-oxo-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butan-2-yl]benzamide
CID 9472163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 7131789) is 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is O=C(CCl)N1CC[NH+](Cc2cccs2)CC1.
What is the InChIKey of 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is CNYRPLHEARDSQA-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15ClN2OS/c12-8-11(15)14-5-3-13(4-6-14)9-10-2-1-7-16-10/h1-2,7H,3-6,8-9H2/p+1.
What are the key properties of 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 259.78 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7131789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).