(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

C22H28N2O3S — CID 95849061

IUPAC(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCCC(=O)N1CCO[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC(C)C)C1
InChIInChI=1S/C22H28N2O3S/c1-4-20(25)24-11-12-27-22(15-24,21(26)23-16(2)3)14-17-7-9-18(10-8-17)19-6-5-13-28-19/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,23,26)/t22-/m1/s1
InChIKeyYIMVHUPTJWEDMD-JOCHJYFZSA-N
MW400.54 g/mol
LogP3.49
Rot. Bonds6

About (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 95849061) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID95849061
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCCC(=O)N1CCO[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC(C)C)C1
InChIInChI=1S/C22H28N2O3S/c1-4-20(25)24-11-12-27-22(15-24,21(26)23-16(2)3)14-17-7-9-18(10-8-17)19-6-5-13-28-19/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,23,26)/t22-/m1/s1
InChIKeyYIMVHUPTJWEDMD-JOCHJYFZSA-N
XLogP3.49
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-4-(2-methylpropanoyl)-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849059
(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849030
2-[(2-phenylphenyl)methyl]-4-propanoyl-N-propan-2-ylmorpholine-2-carboxamide
CID 110232919
4-propanoyl-N-propan-2-yl-2-[(2-thiophen-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 110232947
(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92571548
(2S)-4-(2-phenoxyacetyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92575352
(2S)-4-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849045
N,N-dimethyl-1-propanoyl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231225
(3R)-1-[(2R)-oxolane-2-carbonyl]-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 92579805
(2S)-N,N-dimethyl-4-(pyridine-2-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849041
1-(oxolane-2-carbonyl)-N-propan-2-yl-3-[(4-thiophen-2-ylphenyl)methyl]pyrrolidine-3-carboxamide
CID 110231260
(3R)-1-propanoyl-N-propan-2-yl-3-[(2-thiophen-2-ylphenyl)methyl]piperidine-3-carboxamide
CID 92585183

Frequently Asked Questions

What is the IUPAC name of (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (CID 95849061) is (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is CCC(=O)N1CCO[C@@](Cc2ccc(-c3cccs3)cc2)(C(=O)NC(C)C)C1.
What is the InChIKey of (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is YIMVHUPTJWEDMD-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-4-20(25)24-11-12-27-22(15-24,21(26)23-16(2)3)14-17-7-9-18(10-8-17)19-6-5-13-28-19/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,23,26)/t22-/m1/s1.
What are the key properties of (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 95849061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).