N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

C18H23FN4O2S — CID 52538036

IUPACN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@H]1CN(c2ccc(NC(=O)CSc3nccn3C)cc2F)C[C@H](C)O1
InChIInChI=1S/C18H23FN4O2S/c1-12-9-23(10-13(2)25-12)16-5-4-14(8-15(16)19)21-17(24)11-26-18-20-6-7-22(18)3/h4-8,12-13H,9-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyAAJVGXFSLHRDJO-STQMWFEESA-N
MW378.47 g/mol
LogP2.90
Rot. Bonds5

About N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide

N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (PubChem CID 52538036) has the molecular formula C18H23FN4O2S and a molecular weight of 378.47 g/mol. Its IUPAC name is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
PubChem CID52538036
Molecular FormulaC18H23FN4O2S
Molecular Weight378.47 g/mol
Exact Mass378.15
IUPAC NameN-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
SMILESC[C@H]1CN(c2ccc(NC(=O)CSc3nccn3C)cc2F)C[C@H](C)O1
InChIInChI=1S/C18H23FN4O2S/c1-12-9-23(10-13(2)25-12)16-5-4-14(8-15(16)19)21-17(24)11-26-18-20-6-7-22(18)3/h4-8,12-13H,9-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1
InChIKeyAAJVGXFSLHRDJO-STQMWFEESA-N
XLogP2.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 55799940
1-[2-[4-(2,6-dimethylmorpholin-4-yl)-3-fluoroanilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 75461653
1-cyclopropyl-3-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]urea
CID 47042942
(3S)-3-[2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-2-oxoethyl]thiolane-3-carboxylic acid
CID 98765257
3-amino-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyrazine-2-carboxamide
CID 94184034
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 683122
2-(1-methylimidazol-2-yl)sulfanyl-N-[4-(4-methylpiperidin-1-yl)phenyl]acetamide
CID 17447356
1-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 94647091
2-chloro-N-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186261
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
2-chloro-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]pyridine-3-carboxamide
CID 97186262
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 51118106

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The IUPAC name of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide (CID 52538036) is N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The canonical SMILES for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is C[C@H]1CN(c2ccc(NC(=O)CSc3nccn3C)cc2F)C[C@H](C)O1.
What is the InChIKey of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
The InChIKey is AAJVGXFSLHRDJO-STQMWFEESA-N. The full InChI is InChI=1S/C18H23FN4O2S/c1-12-9-23(10-13(2)25-12)16-5-4-14(8-15(16)19)21-17(24)11-26-18-20-6-7-22(18)3/h4-8,12-13H,9-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1.
What are the key properties of N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide?
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide has a molecular weight of 378.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide is sourced from PubChem (CID 52538036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).