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

C19H24FN7O3S2 — CID 87542411

IUPACN-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESN#CC1(NNC(N)=S)CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1
InChIInChI=1S/C19H24FN7O3S2/c20-14-7-12(27-9-13(30-18(27)29)8-23-16(28)10-31)1-2-15(14)26-5-3-19(11-21,4-6-26)25-24-17(22)32/h1-2,7,13,25,31H,3-6,8-10H2,(H,23,28)(H3,22,24,32)
InChIKeyZEAOXAUUQUAZAQ-UHFFFAOYSA-N
MW481.58 g/mol
LogP0.40
Rot. Bonds7

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

N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (PubChem CID 87542411) has the molecular formula C19H24FN7O3S2 and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.

Molecular Properties

Compound NameN-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
PubChem CID87542411
Molecular FormulaC19H24FN7O3S2
Molecular Weight481.58 g/mol
Exact Mass481.14
IUPAC NameN-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
SMILESN#CC1(NNC(N)=S)CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1
InChIInChI=1S/C19H24FN7O3S2/c20-14-7-12(27-9-13(30-18(27)29)8-23-16(28)10-31)1-2-15(14)26-5-3-19(11-21,4-6-26)25-24-17(22)32/h1-2,7,13,25,31H,3-6,8-10H2,(H,23,28)(H3,22,24,32)
InChIKeyZEAOXAUUQUAZAQ-UHFFFAOYSA-N
XLogP0.40
TPSA135.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 50.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
CID 87780130
N-[[3-[4-[4-cyano-4-(3-nitroanilino)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87543198
2-amino-N-[[(5R)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10338067
[3-[3-fluoro-4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methylthiourea
CID 21026244
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
2-amino-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87781239
2-bromo-N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58901427
ethyl 2-[1-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-4-cyanopiperidin-4-yl]-2-cyanoacetate
CID 68699857
N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310150
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[(5S)-3-[3-fluoro-4-(2-methyl-6-azaspiro[2.5]octan-6-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 70883888

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The IUPAC name of N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide (CID 87542411) is N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide.
What is the SMILES notation for N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The canonical SMILES for N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is N#CC1(NNC(N)=S)CCN(c2ccc(N3CC(CNC(=O)CS)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
The InChIKey is ZEAOXAUUQUAZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O3S2/c20-14-7-12(27-9-13(30-18(27)29)8-23-16(28)10-31)1-2-15(14)26-5-3-19(11-21,4-6-26)25-24-17(22)32/h1-2,7,13,25,31H,3-6,8-10H2,(H,23,28)(H3,22,24,32).
What are the key properties of N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide?
N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide has a molecular weight of 481.58 g/mol, XLogP of 0.40, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-[4-(2-carbamothioylhydrazinyl)-4-cyanopiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide is sourced from PubChem (CID 87542411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).