2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid

C17H21N5O4 — CID 70118588

IUPAC2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESNN=Cc1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1
InChIInChI=1S/C17H21N5O4/c18-19-8-12-1-3-13(4-2-12)15-7-14(26-20-15)9-22-6-5-21(10-16(22)23)11-17(24)25/h1-4,8,14H,5-7,9-11,18H2,(H,24,25)
InChIKeyXKBRRRGFTALRDC-UHFFFAOYSA-N
MW359.39 g/mol
LogP-0.30
Rot. Bonds6

About 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid

2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid (PubChem CID 70118588) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
PubChem CID70118588
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid
SMILESNN=Cc1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1
InChIInChI=1S/C17H21N5O4/c18-19-8-12-1-3-13(4-2-12)15-7-14(26-20-15)9-22-6-5-21(10-16(22)23)11-17(24)25/h1-4,8,14H,5-7,9-11,18H2,(H,24,25)
InChIKeyXKBRRRGFTALRDC-UHFFFAOYSA-N
XLogP-0.30
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid (CID 70118588) is 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid is NN=Cc1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1.
What is the InChIKey of 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
The InChIKey is XKBRRRGFTALRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c18-19-8-12-1-3-13(4-2-12)15-7-14(26-20-15)9-22-6-5-21(10-16(22)23)11-17(24)25/h1-4,8,14H,5-7,9-11,18H2,(H,24,25).
What are the key properties of 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid?
2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid has a molecular weight of 359.39 g/mol, XLogP of -0.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(4-methanehydrazonoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 70118588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).