4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

C22H28N4O3S3 — CID 57124637

IUPAC4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(/C=N/CCN2CCOCC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1
InChIInChI=1S/C22H28N4O3S3/c27-21-20(17-23-7-10-24-11-13-29-14-12-24)22(28)26(9-6-19-4-2-16-31-19)32-25(21)8-5-18-3-1-15-30-18/h1-4,15-17,20H,5-14H2/b23-17+
InChIKeySAKGLEUFPOECLA-HAVVHWLPSA-N
MW492.69 g/mol
LogP2.85
Rot. Bonds10

About 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione

4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (PubChem CID 57124637) has the molecular formula C22H28N4O3S3 and a molecular weight of 492.69 g/mol. Its IUPAC name is 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.

Molecular Properties

Compound Name4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
PubChem CID57124637
Molecular FormulaC22H28N4O3S3
Molecular Weight492.69 g/mol
Exact Mass492.13
IUPAC Name4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione
SMILESO=C1C(/C=N/CCN2CCOCC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1
InChIInChI=1S/C22H28N4O3S3/c27-21-20(17-23-7-10-24-11-13-29-14-12-24)22(28)26(9-6-19-4-2-16-31-19)32-25(21)8-5-18-3-1-15-30-18/h1-4,15-17,20H,5-14H2/b23-17+
InChIKeySAKGLEUFPOECLA-HAVVHWLPSA-N
XLogP2.85
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]ethyl]morpholine
CID 60575640
(5S)-1-(3-methylphenyl)-5-(2-morpholin-4-ylethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7368004
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350381
1,3-dimethyl-5-(thiophen-2-ylmethyliminomethyl)-1,3-diazinane-2,4,6-trione
CID 7059871
5-(3-morpholin-4-ylpropyliminomethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7530411
(5S)-5-(2-morpholin-4-ylethyliminomethyl)-1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 7367379
1-[4-(3-morpholin-4-ylpropanoyl)piperazin-1-yl]-5-thiophen-2-ylpentan-1-one
CID 110420641
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide
CID 111351068
N-(2-morpholin-4-ylethoxy)-3-thiophen-2-ylpropanamide
CID 110642812
1-(2-thiophen-2-ylethyl)piperidine-4-carbonitrile
CID 62416012
propane;4-(thiophen-2-ylmethyl)morpholine
CID 142296614
N-[1-(2-thiophen-2-ylethyl)piperidin-4-ylidene]hydroxylamine
CID 63775315

Frequently Asked Questions

What is the IUPAC name of 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The IUPAC name of 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione (CID 57124637) is 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione.
What is the SMILES notation for 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The canonical SMILES for 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is O=C1C(/C=N/CCN2CCOCC2)C(=O)N(CCc2cccs2)SN1CCc1cccs1.
What is the InChIKey of 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
The InChIKey is SAKGLEUFPOECLA-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H28N4O3S3/c27-21-20(17-23-7-10-24-11-13-29-14-12-24)22(28)26(9-6-19-4-2-16-31-19)32-25(21)8-5-18-3-1-15-30-18/h1-4,15-17,20H,5-14H2/b23-17+.
What are the key properties of 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione?
4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione has a molecular weight of 492.69 g/mol, XLogP of 2.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-morpholin-4-ylethyliminomethyl)-2,6-bis(2-thiophen-2-ylethyl)-1,2,6-thiadiazinane-3,5-dione is sourced from PubChem (CID 57124637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).