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

C19H22FN5O4S — CID 87527007

IUPAC[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESC[C@]1(CNC(=O)S)CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN5O4S/c1-19(11-22-17(27)30)12-25(18(28)29-19)13-2-3-15(14(20)10-13)23-6-8-24(9-7-23)16(26)4-5-21/h2-3,10H,4,6-9,11-12H2,1H3,(H2,22,27,30)/t19-/m0/s1
InChIKeyMYNCIWPNEUBVJL-IBGZPJMESA-N
MW435.48 g/mol
LogP1.74
Rot. Bonds5

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

[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid (PubChem CID 87527007) has the molecular formula C19H22FN5O4S and a molecular weight of 435.48 g/mol. Its IUPAC name is [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.

Molecular Properties

Compound Name[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
PubChem CID87527007
Molecular FormulaC19H22FN5O4S
Molecular Weight435.48 g/mol
Exact Mass435.14
IUPAC Name[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid
SMILESC[C@]1(CNC(=O)S)CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C19H22FN5O4S/c1-19(11-22-17(27)30)12-25(18(28)29-19)13-2-3-15(14(20)10-13)23-6-8-24(9-7-23)16(26)4-5-21/h2-3,10H,4,6-9,11-12H2,1H3,(H2,22,27,30)/t19-/m0/s1
InChIKeyMYNCIWPNEUBVJL-IBGZPJMESA-N
XLogP1.74
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 51.74
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': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', '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-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-N-methylcarbamothioate
CID 25164728
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
N-[[(4S)-1-[4-[4-[2-(chloroamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxoimidazolidin-4-yl]methyl]acetamide
CID 126540395
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
2,2,2-trideuterio-N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 171381822
S-methyl N-[[(5S)-3-[4-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 86645375
N-[[3-[4-[4-(2-aminosulfanylacetyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87832819
2-cyano-N-[[3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312989
N-[[(5S)-3-[4-[4-[2-(tert-butylamino)acetyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 166726440
N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
CID 87780130
4-(4-butanoylpiperazin-1-yl)-3-fluorobenzonitrile
CID 6486813

Frequently Asked Questions

What is the IUPAC name of [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The IUPAC name of [(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) is [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid.
What is the SMILES notation for [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The canonical SMILES for [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is C[C@]1(CNC(=O)S)CN(c2ccc(N3CCN(C(=O)CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
The InChIKey is MYNCIWPNEUBVJL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22FN5O4S/c1-19(11-22-17(27)30)12-25(18(28)29-19)13-2-3-15(14(20)10-13)23-6-8-24(9-7-23)16(26)4-5-21/h2-3,10H,4,6-9,11-12H2,1H3,(H2,22,27,30)/t19-/m0/s1.
What are the key properties of [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid?
[(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid has a molecular weight of 435.48 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-[4-[4-(2-cyanoacetyl)piperazin-1-yl]-3-fluorophenyl]-5-methyl-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioic S-acid is sourced from PubChem (CID 87527007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).