(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

C19H15N3O5S — CID 53352089

IUPAC(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H15N3O5S/c23-16(21-18-20-5-6-28-18)14-12-3-4-19(27-12)8-22(17(24)15(14)19)10-1-2-11-13(7-10)26-9-25-11/h1-7,12,14-15H,8-9H2,(H,20,21,23)/t12-,14?,15?,19-/m1/s1
InChIKeyXUJJEWZIAQHWSJ-IURNQPMQSA-N
MW397.41 g/mol
LogP1.80
Rot. Bonds3

About (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 53352089) has the molecular formula C19H15N3O5S and a molecular weight of 397.41 g/mol. Its IUPAC name is (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID53352089
Molecular FormulaC19H15N3O5S
Molecular Weight397.41 g/mol
Exact Mass397.07
IUPAC Name(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(Nc1nccs1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C19H15N3O5S/c23-16(21-18-20-5-6-28-18)14-12-3-4-19(27-12)8-22(17(24)15(14)19)10-1-2-11-13(7-10)26-9-25-11/h1-7,12,14-15H,8-9H2,(H,20,21,23)/t12-,14?,15?,19-/m1/s1
InChIKeyXUJJEWZIAQHWSJ-IURNQPMQSA-N
XLogP1.80
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The IUPAC name of (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 53352089) is (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.
What is the SMILES notation for (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The canonical SMILES for (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(Nc1nccs1)C1C2C(=O)N(c3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is XUJJEWZIAQHWSJ-IURNQPMQSA-N. The full InChI is InChI=1S/C19H15N3O5S/c23-16(21-18-20-5-6-28-18)14-12-3-4-19(27-12)8-22(17(24)15(14)19)10-1-2-11-13(7-10)26-9-25-11/h1-7,12,14-15H,8-9H2,(H,20,21,23)/t12-,14?,15?,19-/m1/s1.
What are the key properties of (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 397.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R)-3-(1,3-benzodioxol-5-yl)-4-oxo-N-(1,3-thiazol-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 53352089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).