1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone

C18H21N3O3S — CID 51228020

IUPAC1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)CO/N=C/c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-23-16-6-4-15(5-7-16)20-8-10-21(11-9-20)18(22)14-24-19-13-17-3-2-12-25-17/h2-7,12-13H,8-11,14H2,1H3/b19-13+
InChIKeyNZDVAWPTPHSHQJ-CPNJWEJPSA-N
MW359.45 g/mol
LogP2.46
Rot. Bonds6

About 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone

1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone (PubChem CID 51228020) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone
PubChem CID51228020
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone
SMILESCOc1ccc(N2CCN(C(=O)CO/N=C/c3cccs3)CC2)cc1
InChIInChI=1S/C18H21N3O3S/c1-23-16-6-4-15(5-7-16)20-8-10-21(11-9-20)18(22)14-24-19-13-17-3-2-12-25-17/h2-7,12-13H,8-11,14H2,1H3/b19-13+
InChIKeyNZDVAWPTPHSHQJ-CPNJWEJPSA-N
XLogP2.46
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 60637810
2-[(Z)-(4-methoxyphenyl)methylideneamino]oxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 9334137
1-(azepan-1-yl)-2-[(4-methoxyphenyl)methylideneamino]oxyethanone
CID 2848645
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 18104395
2-[(2-methylphenyl)methylideneamino]oxy-1-(4-phenylpiperazin-1-yl)ethanone
CID 4830072
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 51180374
2-chloro-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone;hydrochloride
CID 43810420
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
1-(2,6-dimethylpiperidin-1-yl)-2-(thiophen-2-ylmethylideneamino)oxyethanone
CID 75981058
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyrrol-1-ylethanone
CID 6985939
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 24702790
4-(4-methoxyphenyl)-N'-(thiophene-2-carbonyl)piperazine-1-carbohydrazide
CID 17394875

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone?
The IUPAC name of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone (CID 51228020) is 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone?
The canonical SMILES for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone is COc1ccc(N2CCN(C(=O)CO/N=C/c3cccs3)CC2)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone?
The InChIKey is NZDVAWPTPHSHQJ-CPNJWEJPSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-23-16-6-4-15(5-7-16)20-8-10-21(11-9-20)18(22)14-24-19-13-17-3-2-12-25-17/h2-7,12-13H,8-11,14H2,1H3/b19-13+.
What are the key properties of 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone?
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone has a molecular weight of 359.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[(E)-thiophen-2-ylmethylideneamino]oxyethanone is sourced from PubChem (CID 51228020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).