N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

C20H20N2O3S — CID 155870058

IUPACN-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CC2CN(C(=O)/C=C/c3cccs3)CC1O2
InChIInChI=1S/C20H20N2O3S/c23-19(9-8-16-7-4-10-26-16)22-12-15-11-17(18(13-22)25-15)20(24)21-14-5-2-1-3-6-14/h1-10,15,17-18H,11-13H2,(H,21,24)/b9-8+
InChIKeyXKJVGYYGHSXXLQ-CMDGGOBGSA-N
MW368.46 g/mol
LogP3.02
Rot. Bonds4

About N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide

N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 155870058) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID155870058
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC NameN-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
SMILESO=C(Nc1ccccc1)C1CC2CN(C(=O)/C=C/c3cccs3)CC1O2
InChIInChI=1S/C20H20N2O3S/c23-19(9-8-16-7-4-10-26-16)22-12-15-11-17(18(13-22)25-15)20(24)21-14-5-2-1-3-6-14/h1-10,15,17-18H,11-13H2,(H,21,24)/b9-8+
InChIKeyXKJVGYYGHSXXLQ-CMDGGOBGSA-N
XLogP3.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide (CID 155870058) is N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is O=C(Nc1ccccc1)C1CC2CN(C(=O)/C=C/c3cccs3)CC1O2.
What is the InChIKey of N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is XKJVGYYGHSXXLQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H20N2O3S/c23-19(9-8-16-7-4-10-26-16)22-12-15-11-17(18(13-22)25-15)20(24)21-14-5-2-1-3-6-14/h1-10,15,17-18H,11-13H2,(H,21,24)/b9-8+.
What are the key properties of N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide?
N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 368.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-3-[(E)-3-thiophen-2-ylprop-2-enoyl]-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 155870058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).