(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

C22H28N2O3S — CID 95849030

IUPAC(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1
InChIInChI=1S/C22H28N2O3S/c1-21(2,3)20(26)24-11-12-27-22(15-24,19(25)23-4)14-16-7-9-17(10-8-16)18-6-5-13-28-18/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)/t22-/m0/s1
InChIKeyLZBZVHAIGZUQPH-QFIPXVFZSA-N
MW400.54 g/mol
LogP3.35
Rot. Bonds4

About (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 95849030) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID95849030
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Name(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1
InChIInChI=1S/C22H28N2O3S/c1-21(2,3)20(26)24-11-12-27-22(15-24,19(25)23-4)14-16-7-9-17(10-8-16)18-6-5-13-28-18/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)/t22-/m0/s1
InChIKeyLZBZVHAIGZUQPH-QFIPXVFZSA-N
XLogP3.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.35
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
(2R)-4-propanoyl-N-propan-2-yl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849061
(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92571548
(2S)-4-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849045
1-(2,2-dimethylpropanoyl)-4-[(4-thiophen-2-ylphenyl)methyl]piperidine-4-carboxamide
CID 110083818
(2S)-4-(2-phenoxyacetyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92575352
(2S)-N,N-dimethyl-4-(pyridine-2-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849041
4-(2,2-dimethylpropanoyl)-2-[[4-(4-fluorophenyl)phenyl]methyl]-N,N-dimethylmorpholine-2-carboxamide
CID 110233459
(2R)-N-cyclopropyl-4-(2,2-dimethylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92551794
N-methyl-4-[2-(4-methylphenyl)acetyl]-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 110233019
(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548710
(2R)-N-methyl-4-(2-methylpropanoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92553097

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (CID 95849030) is (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is CNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1.
What is the InChIKey of (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is LZBZVHAIGZUQPH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-21(2,3)20(26)24-11-12-27-22(15-24,19(25)23-4)14-16-7-9-17(10-8-16)18-6-5-13-28-18/h5-10,13H,11-12,14-15H2,1-4H3,(H,23,25)/t22-/m0/s1.
What are the key properties of (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 400.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 95849030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).