benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate

C24H26N4O5S — CID 19965523

IUPACbenzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
SMILESNC(=S)c1ccc(N2CC(C(=O)N3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N4O5S/c25-22(34)18-6-8-19(9-7-18)28-14-20(33-24(28)31)23(30)27-12-10-26(11-13-27)15-21(29)32-16-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H2,25,34)
InChIKeyJXXZYIGRIZXPDS-UHFFFAOYSA-N
MW482.56 g/mol
LogP1.53
Rot. Bonds7

About benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate

benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate (PubChem CID 19965523) has the molecular formula C24H26N4O5S and a molecular weight of 482.56 g/mol. Its IUPAC name is benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
PubChem CID19965523
Molecular FormulaC24H26N4O5S
Molecular Weight482.56 g/mol
Exact Mass482.16
IUPAC Namebenzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate
SMILESNC(=S)c1ccc(N2CC(C(=O)N3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1
InChIInChI=1S/C24H26N4O5S/c25-22(34)18-6-8-19(9-7-18)28-14-20(33-24(28)31)23(30)27-12-10-26(11-13-27)15-21(29)32-16-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H2,25,34)
InChIKeyJXXZYIGRIZXPDS-UHFFFAOYSA-N
XLogP1.53
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate with MolForge

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Related Compounds

benzyl 1-[3-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylate
CID 173328646
benzyl 2-[4-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435036
3-[4-[3-[4-(aminomethyl)phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]propanoic acid
CID 15340946
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
benzyl [1-[3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-2-oxo-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbonate
CID 22377094
4-[2-oxo-5-(piperidine-1-carbonyl)-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 140969498
benzyl 2-[4-[[(2R)-oxiran-2-yl]methyl]piperazin-1-yl]acetate
CID 167020418
prop-2-enyl (2S,4S)-2-[4-(2-oxo-2-phenylmethoxyethyl)piperazine-1-carbonyl]-4-sulfanylpyrrolidine-1-carboxylate
CID 57289162
(5R)-3-[3-fluoro-4-(4-phenylmethoxycarbonylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 90829570
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate (CID 19965523) is benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate is NC(=S)c1ccc(N2CC(C(=O)N3CCN(CC(=O)OCc4ccccc4)CC3)OC2=O)cc1.
What is the InChIKey of benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate?
The InChIKey is JXXZYIGRIZXPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5S/c25-22(34)18-6-8-19(9-7-18)28-14-20(33-24(28)31)23(30)27-12-10-26(11-13-27)15-21(29)32-16-17-4-2-1-3-5-17/h1-9,20H,10-16H2,(H2,25,34).
What are the key properties of benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate?
benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate has a molecular weight of 482.56 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[3-(4-carbamothioylphenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperazin-1-yl]acetate is sourced from PubChem (CID 19965523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).