N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide

C22H23FN4O3S — CID 10575194

IUPACN-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccccc1
InChIInChI=1S/C22H23FN4O3S/c23-18-12-16(8-9-19(18)26-10-4-5-11-26)27-14-17(30-22(27)29)13-24-21(31)25-20(28)15-6-2-1-3-7-15/h1-3,6-9,12,17H,4-5,10-11,13-14H2,(H2,24,25,28,31)/t17-/m0/s1
InChIKeyOLFFWWQIFLWXIY-KRWDZBQOSA-N
MW442.52 g/mol
LogP3.06
Rot. Bonds5

About N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide

N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide (PubChem CID 10575194) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
PubChem CID10575194
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide
SMILESO=C(NC(=S)NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccccc1
InChIInChI=1S/C22H23FN4O3S/c23-18-12-16(8-9-19(18)26-10-4-5-11-26)27-14-17(30-22(27)29)13-24-21(31)25-20(28)15-6-2-1-3-7-15/h1-3,6-9,12,17H,4-5,10-11,13-14H2,(H2,24,25,28,31)/t17-/m0/s1
InChIKeyOLFFWWQIFLWXIY-KRWDZBQOSA-N
XLogP3.06
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 139799553
(Z)-N-[[(5S)-3-(3-fluoro-4-piperidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-oxo-4-phenylbut-2-enamide
CID 10366553
N-[[(5S)-3-[3-fluoro-4-[4-(2-fluorophenyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 142669207
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556
1-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-3-methylthiourea
CID 21187491
N-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 12040041
N-[[3-(3-fluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclopentanecarbothioamide
CID 18619435
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722
N-[[3-[3-fluoro-4-(2-oxo-3-phenylimidazolidin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 22181722
N-[[(5S)-3-[3-fluoro-4-[4-(2-hydroxyacetyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]cyclohexanecarbothioamide
CID 22943569
N-[[(5S)-3-[4-(1-benzoyl-1,2,5-triazepan-5-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24757581
N-[[(5S)-3-[3-fluoro-4-[4-(3-phenylprop-2-enoyl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 140508562

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide?
The IUPAC name of N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide (CID 10575194) is N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide.
What is the SMILES notation for N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide?
The canonical SMILES for N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide is O=C(NC(=S)NC[C@H]1CN(c2ccc(N3CCCC3)c(F)c2)C(=O)O1)c1ccccc1.
What is the InChIKey of N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide?
The InChIKey is OLFFWWQIFLWXIY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-18-12-16(8-9-19(18)26-10-4-5-11-26)27-14-17(30-22(27)29)13-24-21(31)25-20(28)15-6-2-1-3-7-15/h1-3,6-9,12,17H,4-5,10-11,13-14H2,(H2,24,25,28,31)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide?
N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide has a molecular weight of 442.52 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methylcarbamothioyl]benzamide is sourced from PubChem (CID 10575194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).