N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide

C19H23FN4O3S — CID 87780130

IUPACN-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESN#CCC1CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1
InChIInChI=1S/C19H23FN4O3S/c20-16-9-14(24-11-15(27-19(24)26)10-22-18(25)12-28)1-2-17(16)23-7-4-13(3-6-21)5-8-23/h1-2,9,13,15,28H,3-5,7-8,10-12H2,(H,22,25)
InChIKeyQWFQHYVLUJYLCS-UHFFFAOYSA-N
MW406.48 g/mol
LogP2.33
Rot. Bonds6

About N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide

N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (PubChem CID 87780130) has the molecular formula C19H23FN4O3S and a molecular weight of 406.48 g/mol. Its IUPAC name is N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
PubChem CID87780130
Molecular FormulaC19H23FN4O3S
Molecular Weight406.48 g/mol
Exact Mass406.15
IUPAC NameN-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESN#CCC1CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1
InChIInChI=1S/C19H23FN4O3S/c20-16-9-14(24-11-15(27-19(24)26)10-22-18(25)12-28)1-2-17(16)23-7-4-13(3-6-21)5-8-23/h1-2,9,13,15,28H,3-5,7-8,10-12H2,(H,22,25)
InChIKeyQWFQHYVLUJYLCS-UHFFFAOYSA-N
XLogP2.33
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
CID 87542411
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954086
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
[(5S)-3-[4-(4-ethylpiperidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 10762343
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 69315415
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 24885626

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The IUPAC name of N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (CID 87780130) is N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is N#CCC1CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The InChIKey is QWFQHYVLUJYLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3S/c20-16-9-14(24-11-15(27-19(24)26)10-22-18(25)12-28)1-2-17(16)23-7-4-13(3-6-21)5-8-23/h1-2,9,13,15,28H,3-5,7-8,10-12H2,(H,22,25).
What are the key properties of N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide has a molecular weight of 406.48 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is sourced from PubChem (CID 87780130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).