S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

C19H22FN5O4S — CID 25164728

IUPACS-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN5O4S/c1-22(19(28)30-2)17-12-25(18(27)29-17)13-3-4-15(14(20)11-13)23-7-9-24(10-8-23)16(26)5-6-21/h3-4,11,17H,5,7-10,12H2,1-2H3
InChIKeyNWWSTTUOLMRBLB-UHFFFAOYSA-N
MW435.48 g/mol
LogP2.09
Rot. Bonds4

About S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate

S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (PubChem CID 25164728) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.

Molecular Properties

Compound NameS-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
PubChem CID25164728
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC NameS-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
SMILESCSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN5O4S/c1-22(19(28)30-2)17-12-25(18(27)29-17)13-3-4-15(14(20)11-13)23-7-9-24(10-8-23)16(26)5-6-21/h3-4,11,17H,5,7-10,12H2,1-2H3
InChIKeyNWWSTTUOLMRBLB-UHFFFAOYSA-N
XLogP2.09
TPSA97.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[2-fluoro-4-(5-methyl-2-oxo-1,3-oxazolidin-3-yl)phenyl]piperazin-1-yl]-3-oxopropanenitrile
CID 91333572
S-methyl N-[3-[4-[4-(5-chlorothiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164729
O-methyl N-[3-[4-[4-[2-(2,3-dihydroxypropoxy)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25165334
[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
CID 87527007
2-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylamino]acetonitrile
CID 87779633
O-methyl N-[(5S)-3-[4-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 91557168
N-[3-[3-fluoro-4-[(3R,4R)-3-hydroxy-4-methylpyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylacetamide
CID 67577632
[3-[4-[4-(4-chloropyridine-3-carbonyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-methylcarbamothioic S-acid
CID 87521140
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
5-(aminomethyl)-3-[3-fluoro-4-[4-(2-methylsulfinylacetyl)piperazin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 59975096
tert-butyl N-[[3-[3-fluoro-4-[4-(2-methylsulfanylacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 72519228
O-methyl N-[3-[3-fluoro-4-[4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25166508

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The IUPAC name of S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate (CID 25164728) is S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate.
What is the SMILES notation for S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The canonical SMILES for S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is CSC(=O)N(C)C1CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
The InChIKey is NWWSTTUOLMRBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-22(19(28)30-2)17-12-25(18(27)29-17)13-3-4-15(14(20)11-13)23-7-9-24(10-8-23)16(26)5-6-21/h3-4,11,17H,5,7-10,12H2,1-2H3.
What are the key properties of S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate?
S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate has a molecular weight of 435.48 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl N-[3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate is sourced from PubChem (CID 25164728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).