ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

C24H28N4O5S — CID 22435077

IUPACethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccsc4)cc3)C(=O)O2)CC1
InChIInChI=1S/C24H28N4O5S/c1-2-32-23(30)17-7-10-27(11-8-17)13-20-14-28(24(31)33-20)19-5-3-16(4-6-19)21(25)26-22(29)18-9-12-34-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3,(H2,25,26,29)
InChIKeyLXLBWXFIMHTQKJ-UHFFFAOYSA-N
MW484.58 g/mol
LogP2.89
Rot. Bonds7

About ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (PubChem CID 22435077) has the molecular formula C24H28N4O5S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
PubChem CID22435077
Molecular FormulaC24H28N4O5S
Molecular Weight484.58 g/mol
Exact Mass484.18
IUPAC Nameethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccsc4)cc3)C(=O)O2)CC1
InChIInChI=1S/C24H28N4O5S/c1-2-32-23(30)17-7-10-27(11-8-17)13-20-14-28(24(31)33-20)19-5-3-16(4-6-19)21(25)26-22(29)18-9-12-34-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3,(H2,25,26,29)
InChIKeyLXLBWXFIMHTQKJ-UHFFFAOYSA-N
XLogP2.89
TPSA114.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[[3-[4-[N'-(naphthalene-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 22435196
ethyl 1-[[3-[4-[N'-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate
CID 18423219
2-[[amino-[4-[5-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]methylidene]amino]-1-methylpiperidine-4-carboxylic acid
CID 70051341
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
ethyl 3-[4-[[2-oxo-3-[4-[N'-(pyridine-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435029
ethyl 2-[4-[[3-[4-[N'-(3-chlorobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435151
4-[[3-[4-(N'-benzoylcarbamimidoyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazine-1-carboxylic acid
CID 10225915
ethyl 3-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
CID 22435207
ethyl 2-[4-[[3-[4-[N'-(2-methoxybenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435178
ethyl 2-[4-[[3-[4-[N'-(furan-3-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-oxopiperazin-1-yl]acetate
CID 22435186
ethyl 2-[4-[[3-[4-[N'-(2-nitrobenzoyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]acetate
CID 22435133
ethyl (3R)-1-[[(5S)-2-oxo-3-phenyl-1,3-oxazolidin-5-yl]methyl]piperidine-3-carboxylate
CID 98765968

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate (CID 22435077) is ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(CC2CN(c3ccc(/C(N)=N/C(=O)c4ccsc4)cc3)C(=O)O2)CC1.
What is the InChIKey of ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
The InChIKey is LXLBWXFIMHTQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5S/c1-2-32-23(30)17-7-10-27(11-8-17)13-20-14-28(24(31)33-20)19-5-3-16(4-6-19)21(25)26-22(29)18-9-12-34-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3,(H2,25,26,29).
What are the key properties of ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-oxo-3-[4-[N'-(thiophene-3-carbonyl)carbamimidoyl]phenyl]-1,3-oxazolidin-5-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 22435077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).