4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

C26H28N4O3S3 — CID 57014999

IUPAC4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(=CN2CCN(c3ccccc3O)CC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1
InChIInChI=1S/C26H28N4O3S3/c31-24-8-2-1-7-23(24)28-15-13-27(14-16-28)19-22-25(32)29(11-9-20-5-3-17-34-20)36-30(26(22)33)12-10-21-6-4-18-35-21/h1-8,17-19,31H,9-16H2
InChIKeyMREOYVUIRAHILV-UHFFFAOYSA-N
MW540.74 g/mol
LogP4.24
Rot. Bonds8

About 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (PubChem CID 57014999) has the molecular formula C26H28N4O3S3 and a molecular weight of 540.74 g/mol. Its IUPAC name is 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.

Molecular Properties

Compound Name4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
PubChem CID57014999
Molecular FormulaC26H28N4O3S3
Molecular Weight540.74 g/mol
Exact Mass540.13
IUPAC Name4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(=CN2CCN(c3ccccc3O)CC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1
InChIInChI=1S/C26H28N4O3S3/c31-24-8-2-1-7-23(24)28-15-13-27(14-16-28)19-22-25(32)29(11-9-20-5-3-17-34-20)36-30(26(22)33)12-10-21-6-4-18-35-21/h1-8,17-19,31H,9-16H2
InChIKeyMREOYVUIRAHILV-UHFFFAOYSA-N
XLogP4.24
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(butylsulfanylmethylidene)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 54407226
2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 9028215
1,1-dioxo-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 67642794
N-ethyl-4-(2-hydroxyphenyl)-N'-(2-thiophen-2-ylethyl)piperazine-1-carboximidamide;hydroiodide
CID 111185675
(3R)-3-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-1-(thiophen-2-ylmethyl)pyrrolidine-2,5-dione
CID 7304781
2-(2-methylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-1'-yl)phenol;N-methyl-3-thiophen-2-ylpropan-1-amine
CID 153344620
4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
CID 57124637
1-(2-hydroxyphenyl)piperidin-4-one
CID 71419745
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-(2-thiophen-2-ylethyl)imidazolidine-2,4,5-trione
CID 9401579
10-(2-thiophen-2-ylethyl)phenothiazine
CID 134853153
4-methyl-1-(2-thiophen-2-ylethyl)piperidine-2,6-dione
CID 13455297
4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
CID 133302980

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The IUPAC name of 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (CID 57014999) is 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.
What is the SMILES notation for 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The canonical SMILES for 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is O=C1C(=CN2CCN(c3ccccc3O)CC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1.
What is the InChIKey of 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The InChIKey is MREOYVUIRAHILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S3/c31-24-8-2-1-7-23(24)28-15-13-27(14-16-28)19-22-25(32)29(11-9-20-5-3-17-34-20)36-30(26(22)33)12-10-21-6-4-18-35-21/h1-8,17-19,31H,9-16H2.
What are the key properties of 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione has a molecular weight of 540.74 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is sourced from PubChem (CID 57014999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).