methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate

C19H25N3O4S — CID 3697585

IUPACmethyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1
InChIInChI=1S/C19H25N3O4S/c1-25-17(23)12-20-18(27)21-9-7-15(8-10-21)22-16(13-26-19(22)24)11-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,27)
InChIKeyVHKOORGKDMIXME-UHFFFAOYSA-N
MW391.49 g/mol
LogP1.56
Rot. Bonds5

About methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate

methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate (PubChem CID 3697585) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate
PubChem CID3697585
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Namemethyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate
SMILESCOC(=O)CNC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1
InChIInChI=1S/C19H25N3O4S/c1-25-17(23)12-20-18(27)21-9-7-15(8-10-21)22-16(13-26-19(22)24)11-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,27)
InChIKeyVHKOORGKDMIXME-UHFFFAOYSA-N
XLogP1.56
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate with MolForge

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Related Compounds

N-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
CID 3573998
ethenyl 4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxylate
CID 3857415
2-[4-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]piperidine-1-carbonyl]-N,N-diethyl-3,6-difluorobenzamide
CID 23904126
4-benzyl-3-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3873723
4-benzyl-3-[1-(6-bromopyridine-2-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3712584
(4R)-4-benzyl-3-[1-(thiadiazole-4-carbonyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23991572
N-[4-[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbonyl]phenyl]-2-propan-2-ylsulfanylacetamide
CID 3854247
ethyl 4-[[4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]butanoate
CID 3861830
N-[4-(4-butyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]furan-2-carboxamide
CID 3831963
ethyl (4S)-3-[1-[(4-ethoxy-4-oxobutyl)carbamothioyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 74228058
methyl 3-[1-[2-(furan-2-carbonylamino)acetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3852671
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate?
The IUPAC name of methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate (CID 3697585) is methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate.
What is the SMILES notation for methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate?
The canonical SMILES for methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate is COC(=O)CNC(=S)N1CCC(N2C(=O)OCC2Cc2ccccc2)CC1.
What is the InChIKey of methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate?
The InChIKey is VHKOORGKDMIXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-25-17(23)12-20-18(27)21-9-7-15(8-10-21)22-16(13-26-19(22)24)11-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3,(H,20,27).
What are the key properties of methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate?
methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate has a molecular weight of 391.49 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carbothioyl]amino]acetate is sourced from PubChem (CID 3697585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).