2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

C21H24ClN3O4S2 — CID 139792117

IUPAC2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21)NCCN1CCOCC1
InChIInChI=1S/C21H23N3O4S2.ClH/c25-17-13-24(14-18(26)22-5-6-23-7-9-28-10-8-23)16-4-2-1-3-15(16)20(27)19(17)21-29-11-12-30-21;/h1-4,11-12H,5-10,13-14H2,(H,22,26);1H
InChIKeyIYKOGZCTOBNJBK-UHFFFAOYSA-N
MW482.03 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride

2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (PubChem CID 139792117) has the molecular formula C21H24ClN3O4S2 and a molecular weight of 482.03 g/mol. Its IUPAC name is 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
PubChem CID139792117
Molecular FormulaC21H24ClN3O4S2
Molecular Weight482.03 g/mol
Exact Mass481.09
IUPAC Name2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride
SMILESCl.O=C(CN1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21)NCCN1CCOCC1
InChIInChI=1S/C21H23N3O4S2.ClH/c25-17-13-24(14-18(26)22-5-6-23-7-9-28-10-8-23)16-4-2-1-3-15(16)20(27)19(17)21-29-11-12-30-21;/h1-4,11-12H,5-10,13-14H2,(H,22,26);1H
InChIKeyIYKOGZCTOBNJBK-UHFFFAOYSA-N
XLogP2.29
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.03
LogP ≤ 52.29
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'}

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4629546
N-(2-morpholin-4-ylethyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 3262033
2-[3-[(2-methylphenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 20851363
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 108994922
2-[3-[(2-chlorophenyl)methyl]-2-oxoimidazolidin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 15994320
2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 44525327
N-(2-morpholin-4-ylethyl)-2-(5-oxopyrido[2,3-b][1,5]benzoxazepin-6-yl)acetamide
CID 20908953
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)urea
CID 108874898
2-(2-aminophenyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 16782251
2-(5-amino-2-oxo-1-pyridinyl)-N-(2-morpholin-4-ylethyl)acetamide
CID 62815288
N-(2-morpholin-4-ylethyl)-2-(6-oxo-3-phenylpyridazin-1-yl)acetamide
CID 5053341
2-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 92696140

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The IUPAC name of 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride (CID 139792117) is 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The canonical SMILES for 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is Cl.O=C(CN1CC(=O)C(=C2SC=CS2)C(=O)c2ccccc21)NCCN1CCOCC1.
What is the InChIKey of 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
The InChIKey is IYKOGZCTOBNJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4S2.ClH/c25-17-13-24(14-18(26)22-5-6-23-7-9-28-10-8-23)16-4-2-1-3-15(16)20(27)19(17)21-29-11-12-30-21;/h1-4,11-12H,5-10,13-14H2,(H,22,26);1H.
What are the key properties of 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride?
2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride has a molecular weight of 482.03 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dithiol-2-ylidene)-3,5-dioxo-2H-1-benzazepin-1-yl]-N-(2-morpholin-4-ylethyl)acetamide;hydrochloride is sourced from PubChem (CID 139792117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).