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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Related Compounds

(1S,5R,6S)-3-N-methyl-6-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-3,6-dicarboxamide
CID 155547465
(1S,5S,6S)-3-benzyl-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 98780108
(2R,3aS,7aR)-N-methyl-6-[(E)-3-thiophen-2-ylprop-2-enoyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155877866
(1S,5S,6S)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 134690098
(1S,5R,6R)-3-(2-methoxyethyl)-N-phenyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 133141250
(E)-1-[(1S,5R)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 72696380
(E)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 121187306
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 79029428
3-thiophen-2-yl-1-[4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 1000917
(E)-1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 43415934
(E)-1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 81469045

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).