(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

C25H27N3O2S — CID 92548710

IUPAC(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1
InChIInChI=1S/C25H27N3O2S/c1-2-11-27-24(29)25(17-20-5-7-22(8-6-20)23-4-3-16-31-23)19-28(14-15-30-25)18-21-9-12-26-13-10-21/h2-10,12-13,16H,1,11,14-15,17-19H2,(H,27,29)/t25-/m0/s1
InChIKeyWKEYWKFFLMPDLM-VWLOTQADSA-N
MW433.58 g/mol
LogP3.93
Rot. Bonds8

About (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92548710) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92548710
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC Name(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESC=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1
InChIInChI=1S/C25H27N3O2S/c1-2-11-27-24(29)25(17-20-5-7-22(8-6-20)23-4-3-16-31-23)19-28(14-15-30-25)18-21-9-12-26-13-10-21/h2-10,12-13,16H,1,11,14-15,17-19H2,(H,27,29)/t25-/m0/s1
InChIKeyWKEYWKFFLMPDLM-VWLOTQADSA-N
XLogP3.93
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.58
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083793
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110084020
N-prop-2-enyl-1-(pyridine-4-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 110232433
(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92571548
N-prop-2-enyl-1-(pyridin-2-ylmethyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083794
(2S)-N-methyl-4-(pyridin-4-ylmethyl)-2-[(3-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92610184
(2R)-4-(2-methylpropanoyl)-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849059
(2S)-4-(cyclohexanecarbonyl)-N-prop-2-enyl-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548678
N-prop-2-enyl-1-(pyridin-4-ylmethyl)-4-[(3-pyridin-4-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083896
(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849061
(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849030
(3R)-N-prop-2-enyl-1-(pyridine-2-carbonyl)-3-[(4-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92548587

Frequently Asked Questions

What is the IUPAC name of (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (CID 92548710) is (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(Cc2ccncc2)CCO1.
What is the InChIKey of (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is WKEYWKFFLMPDLM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-2-11-27-24(29)25(17-20-5-7-22(8-6-20)23-4-3-16-31-23)19-28(14-15-30-25)18-21-9-12-26-13-10-21/h2-10,12-13,16H,1,11,14-15,17-19H2,(H,27,29)/t25-/m0/s1.
What are the key properties of (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 433.58 g/mol, XLogP of 3.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92548710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).