[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

C20H24N2O2S — CID 124828914

IUPAC[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)C[C@@H](C)O1
InChIInChI=1S/C20H24N2O2S/c1-13-11-22(12-14(2)24-13)20(23)16-8-4-3-7-15(16)19-21-17-9-5-6-10-18(17)25-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyODTDXCOKXATKRY-KLHDSHLOSA-N
MW356.49 g/mol
LogP3.98
Rot. Bonds2

About [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone

[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 124828914) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID124828914
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC Name[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)C[C@@H](C)O1
InChIInChI=1S/C20H24N2O2S/c1-13-11-22(12-14(2)24-13)20(23)16-8-4-3-7-15(16)19-21-17-9-5-6-10-18(17)25-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t13-,14-,15-,16-/m1/s1
InChIKeyODTDXCOKXATKRY-KLHDSHLOSA-N
XLogP3.98
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(2-methylmorpholin-4-yl)methanone
CID 56811126
4-[(1R,6S)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-2-one
CID 94097312
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(1,4-thiazepan-4-yl)methanone
CID 86839907
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone
CID 119484424
[3-(aminomethyl)pyrrolidin-1-yl]-[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]methanone;dihydrochloride
CID 119484423
6-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175596
2-[4-[6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 60554429
6-(1,3-benzothiazol-2-yl)-N-ethylcyclohex-3-ene-1-carboxamide
CID 47323856
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 47023194
[6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 47023195
[2-(1,3-benzothiazol-2-yl)cyclohexyl]-(3,5-dimethylpiperidin-1-yl)methanone
CID 24672040
N-(2-amino-2-methylpropyl)-6-(1,3-benzothiazol-2-yl)cyclohex-3-ene-1-carboxamide
CID 119627156

Frequently Asked Questions

What is the IUPAC name of [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 124828914) is [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@@H]2CC=CC[C@H]2c2nc3ccccc3s2)C[C@@H](C)O1.
What is the InChIKey of [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is ODTDXCOKXATKRY-KLHDSHLOSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-13-11-22(12-14(2)24-13)20(23)16-8-4-3-7-15(16)19-21-17-9-5-6-10-18(17)25-19/h3-6,9-10,13-16H,7-8,11-12H2,1-2H3/t13-,14-,15-,16-/m1/s1.
What are the key properties of [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 356.49 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6R)-6-(1,3-benzothiazol-2-yl)cyclohex-3-en-1-yl]-[(2R,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 124828914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).