ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

C25H31N5O6 — CID 173218373

IUPACethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\NC(=O)c1ccco1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C25H31N5O6/c1-3-34-24(32)17(2)29-12-10-28(11-13-29)15-20-16-30(25(33)36-20)19-8-6-18(7-9-19)22(26)27-23(31)21-5-4-14-35-21/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H2,26,27,31)
InChIKeyFICVWBBCLQNBAA-UHFFFAOYSA-N
MW497.55 g/mol
LogP1.93
Rot. Bonds8

About ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate

ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (PubChem CID 173218373) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
PubChem CID173218373
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Nameethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate
SMILES[H]/N=C(\NC(=O)c1ccco1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1
InChIInChI=1S/C25H31N5O6/c1-3-34-24(32)17(2)29-12-10-28(11-13-29)15-20-16-30(25(33)36-20)19-8-6-18(7-9-19)22(26)27-23(31)21-5-4-14-35-21/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H2,26,27,31)
InChIKeyFICVWBBCLQNBAA-UHFFFAOYSA-N
XLogP1.93
TPSA128.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The IUPAC name of ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate (CID 173218373) is ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is [H]/N=C(\NC(=O)c1ccco1)c1ccc(N2CC(CN3CCN(C(C)C(=O)OCC)CC3)OC2=O)cc1.
What is the InChIKey of ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
The InChIKey is FICVWBBCLQNBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O6/c1-3-34-24(32)17(2)29-12-10-28(11-13-29)15-20-16-30(25(33)36-20)19-8-6-18(7-9-19)22(26)27-23(31)21-5-4-14-35-21/h4-9,14,17,20H,3,10-13,15-16H2,1-2H3,(H2,26,27,31).
What are the key properties of ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate?
ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate has a molecular weight of 497.55 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[3-[4-[N-(furan-2-carbonyl)carbamimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 173218373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).