[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

C22H20N2O4S — CID 155494834

IUPAC[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C22H20N2O4S/c1-14-23-17(12-29-14)22(25)24-10-20(15-5-3-2-4-6-15)28-21(11-24)16-7-8-18-19(9-16)27-13-26-18/h2-9,12,20-21H,10-11,13H2,1H3/t20-,21+/m0/s1
InChIKeyQBWXLSHEDDFYDN-LEWJYISDSA-N
MW408.48 g/mol
LogP4.14
Rot. Bonds3

About [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (PubChem CID 155494834) has the molecular formula C22H20N2O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
PubChem CID155494834
Molecular FormulaC22H20N2O4S
Molecular Weight408.48 g/mol
Exact Mass408.11
IUPAC Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C22H20N2O4S/c1-14-23-17(12-29-14)22(25)24-10-20(15-5-3-2-4-6-15)28-21(11-24)16-7-8-18-19(9-16)27-13-26-18/h2-9,12,20-21H,10-11,13H2,1H3/t20-,21+/m0/s1
InChIKeyQBWXLSHEDDFYDN-LEWJYISDSA-N
XLogP4.14
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 155915678
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 155508809
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 155501846
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 95142953
(3-methylazetidin-1-yl)-(2-methyl-1,3-thiazol-4-yl)methanone
CID 126992843
1-[(2R,6S)-2-methyl-6-phenylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95583764
1-[(2R,6R)-2-methyl-6-phenylmorpholin-4-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 95583762
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 120625875
4-(1,3-benzodioxol-5-yl)-1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 78081540
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696
(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenyl-4-[(2-propan-2-ylpyrimidin-4-yl)methyl]morpholine
CID 155915214

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone (CID 155494834) is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cs1.
What is the InChIKey of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
The InChIKey is QBWXLSHEDDFYDN-LEWJYISDSA-N. The full InChI is InChI=1S/C22H20N2O4S/c1-14-23-17(12-29-14)22(25)24-10-20(15-5-3-2-4-6-15)28-21(11-24)16-7-8-18-19(9-16)27-13-26-18/h2-9,12,20-21H,10-11,13H2,1H3/t20-,21+/m0/s1.
What are the key properties of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone?
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone has a molecular weight of 408.48 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 155494834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).