[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

C15H16ClN2OS+ — CID 5096434

IUPAC[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H15ClN2OS/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2/p+1
InChIKeyRMQNGZJYEBBZMY-UHFFFAOYSA-O
MW307.83 g/mol
LogP2.07
Rot. Bonds2

About [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone

[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (PubChem CID 5096434) has the molecular formula C15H16ClN2OS+ and a molecular weight of 307.83 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
PubChem CID5096434
Molecular FormulaC15H16ClN2OS+
Molecular Weight307.83 g/mol
Exact Mass307.07
IUPAC Name[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1CC[NH+](c2cccc(Cl)c2)CC1
InChIInChI=1S/C15H15ClN2OS/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2/p+1
InChIKeyRMQNGZJYEBBZMY-UHFFFAOYSA-O
XLogP2.07
TPSA24.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(4-fluorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4278815
[4-(2-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4295836
[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 4744215
[(1R)-1-(3-chlorophenyl)ethyl]-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]azanium
CID 8710418
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
(4-methanidyl-1,4-diazepan-4-ium-1-yl)-thiophen-2-ylmethanone
CID 20723386
5-chloro-1-[[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]methyl]indole-2,3-dione
CID 9330957
2-[4-(3-chlorophenyl)piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 17414280
2-(4-chlorophenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 9022679
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 113076911
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(2,3-dichlorophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 18115100

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone (CID 5096434) is [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1CC[NH+](c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
The InChIKey is RMQNGZJYEBBZMY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H15ClN2OS/c16-12-3-1-4-13(11-12)17-6-8-18(9-7-17)15(19)14-5-2-10-20-14/h1-5,10-11H,6-9H2/p+1.
What are the key properties of [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone?
[4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone has a molecular weight of 307.83 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 5096434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).