[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone

C21H22N2O4S — CID 177184033

IUPAC[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone
SMILESO=C(N1CCO[C@@H](c2nc(-c3cccc4c3OCO4)cs2)C1)C12CCC(C1)C2
InChIInChI=1S/C21H22N2O4S/c24-20(21-5-4-13(8-21)9-21)23-6-7-25-17(10-23)19-22-15(11-28-19)14-2-1-3-16-18(14)27-12-26-16/h1-3,11,13,17H,4-10,12H2/t13?,17-,21?/m1/s1
InChIKeyIWQUZOXENOCPNC-WAPLAKNRSA-N
MW398.48 g/mol
LogP3.63
Rot. Bonds3

About [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone

[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone (PubChem CID 177184033) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone.

Molecular Properties

Compound Name[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone
PubChem CID177184033
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone
SMILESO=C(N1CCO[C@@H](c2nc(-c3cccc4c3OCO4)cs2)C1)C12CCC(C1)C2
InChIInChI=1S/C21H22N2O4S/c24-20(21-5-4-13(8-21)9-21)23-6-7-25-17(10-23)19-22-15(11-28-19)14-2-1-3-16-18(14)27-12-26-16/h1-3,11,13,17H,4-10,12H2/t13?,17-,21?/m1/s1
InChIKeyIWQUZOXENOCPNC-WAPLAKNRSA-N
XLogP3.63
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone?
The IUPAC name of [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone (CID 177184033) is [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone.
What is the SMILES notation for [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone?
The canonical SMILES for [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone is O=C(N1CCO[C@@H](c2nc(-c3cccc4c3OCO4)cs2)C1)C12CCC(C1)C2.
What is the InChIKey of [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone?
The InChIKey is IWQUZOXENOCPNC-WAPLAKNRSA-N. The full InChI is InChI=1S/C21H22N2O4S/c24-20(21-5-4-13(8-21)9-21)23-6-7-25-17(10-23)19-22-15(11-28-19)14-2-1-3-16-18(14)27-12-26-16/h1-3,11,13,17H,4-10,12H2/t13?,17-,21?/m1/s1.
What are the key properties of [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone?
[(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone has a molecular weight of 398.48 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[4-(1,3-benzodioxol-4-yl)-1,3-thiazol-2-yl]morpholin-4-yl]-(1-bicyclo[2.1.1]hexanyl)methanone is sourced from PubChem (CID 177184033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).