[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

C19H25ClN2O3S — CID 26277604

IUPAC[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CC23CCN(C(=O)c2sccc2Cl)CC3)C[C@H](C)O1
InChIInChI=1S/C19H25ClN2O3S/c1-12-10-22(11-13(2)25-12)17(23)14-9-19(14)4-6-21(7-5-19)18(24)16-15(20)3-8-26-16/h3,8,12-14H,4-7,9-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyVYSZEOYHJZUNAO-HZSPNIEDSA-N
MW396.94 g/mol
LogP3.28
Rot. Bonds2

About [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone

[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (PubChem CID 26277604) has the molecular formula C19H25ClN2O3S and a molecular weight of 396.94 g/mol. Its IUPAC name is [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
PubChem CID26277604
Molecular FormulaC19H25ClN2O3S
Molecular Weight396.94 g/mol
Exact Mass396.13
IUPAC Name[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
SMILESC[C@@H]1CN(C(=O)[C@H]2CC23CCN(C(=O)c2sccc2Cl)CC3)C[C@H](C)O1
InChIInChI=1S/C19H25ClN2O3S/c1-12-10-22(11-13(2)25-12)17(23)14-9-19(14)4-6-21(7-5-19)18(24)16-15(20)3-8-26-16/h3,8,12-14H,4-7,9-11H2,1-2H3/t12-,13+,14-/m1/s1
InChIKeyVYSZEOYHJZUNAO-HZSPNIEDSA-N
XLogP3.28
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.94
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The IUPAC name of [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone (CID 26277604) is [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone.
What is the SMILES notation for [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The canonical SMILES for [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is C[C@@H]1CN(C(=O)[C@H]2CC23CCN(C(=O)c2sccc2Cl)CC3)C[C@H](C)O1.
What is the InChIKey of [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
The InChIKey is VYSZEOYHJZUNAO-HZSPNIEDSA-N. The full InChI is InChI=1S/C19H25ClN2O3S/c1-12-10-22(11-13(2)25-12)17(23)14-9-19(14)4-6-21(7-5-19)18(24)16-15(20)3-8-26-16/h3,8,12-14H,4-7,9-11H2,1-2H3/t12-,13+,14-/m1/s1.
What are the key properties of [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone?
[(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone has a molecular weight of 396.94 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-6-(3-chlorothiophene-2-carbonyl)-6-azaspiro[2.5]octan-2-yl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone is sourced from PubChem (CID 26277604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).