[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C18H21N3O2S — CID 147765140

IUPAC[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILES[H]/N=C/c1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3O2S/c19-14-15-3-5-16(6-4-15)23-12-11-20-7-9-21(10-8-20)18(22)17-2-1-13-24-17/h1-6,13-14,19H,7-12H2/b19-14+
InChIKeyHEVPHTOXLYRAFV-XMHGGMMESA-N
MW343.45 g/mol
LogP2.58
Rot. Bonds6

About [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 147765140) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID147765140
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC Name[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILES[H]/N=C/c1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3O2S/c19-14-15-3-5-16(6-4-15)23-12-11-20-7-9-21(10-8-20)18(22)17-2-1-13-24-17/h1-6,13-14,19H,7-12H2/b19-14+
InChIKeyHEVPHTOXLYRAFV-XMHGGMMESA-N
XLogP2.58
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 90643655
[4-(3-phenoxypropyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 78809997
[4-[2-(2-methylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 86977989
(2-hydroxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 31281275
4-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethoxy]benzamide
CID 8608210
[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 110412017
2-phenoxy-1-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798120
1-[4-(2-phenoxyethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110638111
1-[5-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1-carbonyl]thiophen-2-yl]ethanone
CID 18114957
(4-methylpiperazin-1-yl)-thiophen-2-ylmethanone;propane
CID 142296627
(4-methoxyphenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 717242
[4-(2-phenoxyethyl)piperidin-1-yl]-thiophen-2-ylmethanone
CID 53150724

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 147765140) is [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is [H]/N=C/c1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1.
What is the InChIKey of [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is HEVPHTOXLYRAFV-XMHGGMMESA-N. The full InChI is InChI=1S/C18H21N3O2S/c19-14-15-3-5-16(6-4-15)23-12-11-20-7-9-21(10-8-20)18(22)17-2-1-13-24-17/h1-6,13-14,19H,7-12H2/b19-14+.
What are the key properties of [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 343.45 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-methanimidoylphenoxy)ethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 147765140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).