1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone

C19H21N3O2S3 — CID 40517805

IUPAC1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C19H21N3O2S3/c1-12-9-22(10-13(2)24-12)16(23)11-27-19-20-17(14-5-3-7-25-14)18(21-19)15-6-4-8-26-15/h3-8,12-13H,9-11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyCTNDVBYNPRXBPE-CHWSQXEVSA-N
MW419.60 g/mol
LogP4.59
Rot. Bonds5

About 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone

1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone (PubChem CID 40517805) has the molecular formula C19H21N3O2S3 and a molecular weight of 419.60 g/mol. Its IUPAC name is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone
PubChem CID40517805
Molecular FormulaC19H21N3O2S3
Molecular Weight419.60 g/mol
Exact Mass419.08
IUPAC Name1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESC[C@@H]1CN(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)C[C@@H](C)O1
InChIInChI=1S/C19H21N3O2S3/c1-12-9-22(10-13(2)24-12)16(23)11-27-19-20-17(14-5-3-7-25-14)18(21-19)15-6-4-8-26-15/h3-8,12-13H,9-11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyCTNDVBYNPRXBPE-CHWSQXEVSA-N
XLogP4.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.60
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N-(ethylcarbamoyl)acetamide
CID 4823359
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[4-thiophen-2-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1152454
1-(2,6-dimethylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methylsulfanyl]ethanone
CID 49014043
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-4-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]butan-1-one
CID 67920634
N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 40933678
2-[[4-cyclohexyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2623494
1-(2-methylmorpholin-4-yl)-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
CID 46675633
2-(1,3-benzothiazol-2-ylsulfanyl)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 2407321
methyl 2-[2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780510
3-[3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]-5-thiophen-2-yl-1,3,4-oxadiazol-2-one
CID 94448175
(2R)-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]-N,N-dimethyl-2-phenylacetamide
CID 25356354
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-pyridin-2-ylsulfanylethanone
CID 25337251

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone (CID 40517805) is 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone is C[C@@H]1CN(C(=O)CSc2nc(-c3cccs3)c(-c3cccs3)[nH]2)C[C@@H](C)O1.
What is the InChIKey of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone?
The InChIKey is CTNDVBYNPRXBPE-CHWSQXEVSA-N. The full InChI is InChI=1S/C19H21N3O2S3/c1-12-9-22(10-13(2)24-12)16(23)11-27-19-20-17(14-5-3-7-25-14)18(21-19)15-6-4-8-26-15/h3-8,12-13H,9-11H2,1-2H3,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone?
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone has a molecular weight of 419.60 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(4,5-dithiophen-2-yl-1H-imidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 40517805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).