[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C16H18ClN2OS+ — CID 4744215

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H17ClN2OS/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1
InChIKeyBBCYFKMITKKXNJ-UHFFFAOYSA-O
MW321.85 g/mol
LogP1.94
Rot. Bonds3

About [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 4744215) has the molecular formula C16H18ClN2OS+ and a molecular weight of 321.85 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID4744215
Molecular FormulaC16H18ClN2OS+
Molecular Weight321.85 g/mol
Exact Mass321.08
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C16H17ClN2OS/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1
InChIKeyBBCYFKMITKKXNJ-UHFFFAOYSA-O
XLogP1.94
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.85
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 5096434
N-[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 4230629
N-[2-oxo-2-[4-[(4-propan-2-ylphenyl)methyl]piperazin-4-ium-1-yl]ethyl]thiophene-2-carboxamide
CID 9109526
5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330957
N-[2-(4-chlorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 55364689
(3aR,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331329
(4-chlorophenyl) 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27844069
(3aS,7aS)-2-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 9331345

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 4744215) is [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is BBCYFKMITKKXNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H17ClN2OS/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15/h1-6,11H,7-10,12H2/p+1.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 321.85 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 4744215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).