(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

C22H21N3O3S — CID 92571548

IUPAC(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccncc2)CCO1
InChIInChI=1S/C22H21N3O3S/c23-21(27)22(14-16-3-5-17(6-4-16)19-2-1-13-29-19)15-25(11-12-28-22)20(26)18-7-9-24-10-8-18/h1-10,13H,11-12,14-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyQEDLZIGYBPRPTE-QFIPXVFZSA-N
MW407.50 g/mol
LogP2.75
Rot. Bonds5

About (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide

(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (PubChem CID 92571548) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
PubChem CID92571548
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
SMILESNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccncc2)CCO1
InChIInChI=1S/C22H21N3O3S/c23-21(27)22(14-16-3-5-17(6-4-16)19-2-1-13-29-19)15-25(11-12-28-22)20(26)18-7-9-24-10-8-18/h1-10,13H,11-12,14-15H2,(H2,23,27)/t22-/m0/s1
InChIKeyQEDLZIGYBPRPTE-QFIPXVFZSA-N
XLogP2.75
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-4-(2-phenoxyacetyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92575352
(2S)-4-benzoyl-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92574060
(2S)-N,N-dimethyl-4-(pyridine-2-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849041
(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-(2,2-dimethylpropanoyl)-N-methyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849030
(2S)-4-(3-methoxybenzoyl)-2-[(3-pyridin-4-ylphenyl)methyl]morpholine-2-carboxamide
CID 92599569
(2R)-N-ethyl-2-[[4-(4-fluorophenyl)phenyl]methyl]-4-(pyridine-4-carbonyl)morpholine-2-carboxamide
CID 92592685
(2S)-4-(cyclobutanecarbonyl)-N,N-dimethyl-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 95849045
(2S)-N-prop-2-enyl-4-(pyridin-4-ylmethyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide
CID 92548710
(2R)-2-[[3-(3-fluorophenyl)phenyl]methyl]-4-(pyridine-3-carbonyl)morpholine-2-carboxamide
CID 92569626
(2R)-4-(2-methoxy-3-methylbenzoyl)-2-[(4-pyridin-3-ylphenyl)methyl]morpholine-2-carboxamide
CID 95848975

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide (CID 92571548) is (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is NC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)c2ccncc2)CCO1.
What is the InChIKey of (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
The InChIKey is QEDLZIGYBPRPTE-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H21N3O3S/c23-21(27)22(14-16-3-5-17(6-4-16)19-2-1-13-29-19)15-25(11-12-28-22)20(26)18-7-9-24-10-8-18/h1-10,13H,11-12,14-15H2,(H2,23,27)/t22-/m0/s1.
What are the key properties of (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide?
(2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(pyridine-4-carbonyl)-2-[(4-thiophen-2-ylphenyl)methyl]morpholine-2-carboxamide is sourced from PubChem (CID 92571548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).