(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid

C19H25FN2O4S — CID 98765257

IUPAC(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(NC(=O)C[C@@]3(C(=O)O)CCSC3)cc2F)C[C@H](C)O1
InChIInChI=1S/C19H25FN2O4S/c1-12-9-22(10-13(2)26-12)16-4-3-14(7-15(16)20)21-17(23)8-19(18(24)25)5-6-27-11-19/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,19-/m0/s1
InChIKeyIODVYTRKSYWVOX-QUJCMNEKSA-N
MW396.48 g/mol
LogP2.98
Rot. Bonds5

About (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid

(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid (PubChem CID 98765257) has the molecular formula C19H25FN2O4S and a molecular weight of 396.48 g/mol. Its IUPAC name is (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
PubChem CID98765257
Molecular FormulaC19H25FN2O4S
Molecular Weight396.48 g/mol
Exact Mass396.15
IUPAC Name(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
SMILESC[C@@H]1CN(c2ccc(NC(=O)C[C@@]3(C(=O)O)CCSC3)cc2F)C[C@H](C)O1
InChIInChI=1S/C19H25FN2O4S/c1-12-9-22(10-13(2)26-12)16-4-3-14(7-15(16)20)21-17(23)8-19(18(24)25)5-6-27-11-19/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,19-/m0/s1
InChIKeyIODVYTRKSYWVOX-QUJCMNEKSA-N
XLogP2.98
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-1-phenylcyclobutane-1-carboxamide
CID 52534682
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 55800013
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 52538036
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51118106
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 55868960
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-prop-2-enylurea
CID 94189699
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55799940
N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]morpholine-4-carboxamide
CID 94189690
1-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(2-methoxyethyl)urea
CID 94189672

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The IUPAC name of (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid (CID 98765257) is (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The canonical SMILES for (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid is C[C@@H]1CN(c2ccc(NC(=O)C[C@@]3(C(=O)O)CCSC3)cc2F)C[C@H](C)O1.
What is the InChIKey of (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid?
The InChIKey is IODVYTRKSYWVOX-QUJCMNEKSA-N. The full InChI is InChI=1S/C19H25FN2O4S/c1-12-9-22(10-13(2)26-12)16-4-3-14(7-15(16)20)21-17(23)8-19(18(24)25)5-6-27-11-19/h3-4,7,12-13H,5-6,8-11H2,1-2H3,(H,21,23)(H,24,25)/t12-,13+,19-/m0/s1.
What are the key properties of (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid?
(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid has a molecular weight of 396.48 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid is sourced from PubChem (CID 98765257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).