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

C22H21N3O4S — CID 155915678

IUPAC[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C22H21N3O4S/c1-23-22-24-16(12-30-22)21(26)25-10-19(14-5-3-2-4-6-14)29-20(11-25)15-7-8-17-18(9-15)28-13-27-17/h2-9,12,19-20H,10-11,13H2,1H3,(H,23,24)/t19-,20+/m0/s1
InChIKeyPZAIYRVPJJEZDL-VQTJNVASSA-N
MW423.49 g/mol
LogP3.87
Rot. Bonds4

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

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (PubChem CID 155915678) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
PubChem CID155915678
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
SMILESCNc1nc(C(=O)N2C[C@@H](c3ccccc3)O[C@@H](c3ccc4c(c3)OCO4)C2)cs1
InChIInChI=1S/C22H21N3O4S/c1-23-22-24-16(12-30-22)21(26)25-10-19(14-5-3-2-4-6-14)29-20(11-25)15-7-8-17-18(9-15)28-13-27-17/h2-9,12,19-20H,10-11,13H2,1H3,(H,23,24)/t19-,20+/m0/s1
InChIKeyPZAIYRVPJJEZDL-VQTJNVASSA-N
XLogP3.87
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 155494834
[(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
[2-(3,4-dichlorophenyl)morpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 56878046
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-(1-ethylpyrazol-4-yl)methanone
CID 155503406
[(2R,4S)-4-hydroxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone
CID 154820100
[2-(1,3-benzodioxol-5-ylamino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 71818281
(3aR,9bR)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-1,3,4,9b-tetrahydrochromeno[3,4-c]pyrrole-3a-carboxylic acid
CID 72933189
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-methyl-6-phenylmorpholin-4-yl)methanone
CID 120625875
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
methyl (6R,7S,8aS)-2-[2-(methylamino)-1,3-thiazole-4-carbonyl]-4-oxo-6-phenyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxylate
CID 154819150
2-[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-1-morpholin-4-ylethanone;formic acid
CID 155971696

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone (CID 155915678) is [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-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-(methylamino)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone is CNc1nc(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-(methylamino)-1,3-thiazol-4-yl]methanone?
The InChIKey is PZAIYRVPJJEZDL-VQTJNVASSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-23-22-24-16(12-30-22)21(26)25-10-19(14-5-3-2-4-6-14)29-20(11-25)15-7-8-17-18(9-15)28-13-27-17/h2-9,12,19-20H,10-11,13H2,1H3,(H,23,24)/t19-,20+/m0/s1.
What are the key properties of [(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone?
[(2S,6R)-2-(1,3-benzodioxol-5-yl)-6-phenylmorpholin-4-yl]-[2-(methylamino)-1,3-thiazol-4-yl]methanone has a molecular weight of 423.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-(methylamino)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 155915678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).