2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C22H32N6O3 — CID 164885956

IUPAC2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22-/t19-/m0/s1
InChIKeyLKQJVTBJCLEORX-ZABCRHKISA-N
MW428.54 g/mol
LogP0.45
Rot. Bonds6

About 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 164885956) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID164885956
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILES[H]/N=C(/c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1
InChIInChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22-/t19-/m0/s1
InChIKeyLKQJVTBJCLEORX-ZABCRHKISA-N
XLogP0.45
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 50.45
H-Bond Donors ≤ 52
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

2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164885961
2-[1-[[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 164885967
2-[4-[[3-[4-[4-(2-Fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 70117619
2-[4-[[3-[4-[2-(2-Fluorophenyl)piperazine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-1-yl]acetic acid
CID 70119037
2-[4-[[(5S)-3-[4-[amino-(4-methylpiperazin-1-ium-1-ylidene)methyl]phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-ium-1-yl]acetic acid
CID 164664417
2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164664421
2-[4-[[(5S)-3-(4-carbamimidoylphenyl)-1,2-oxazolidin-5-yl]methyl]piperazin-1-yl]acetic acid
CID 164664422
2-[4-[[3-[4-[4-(2-Fluorophenyl)piperidine-1-carboximidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9870882
Fluoro 2-[3-(4-carbamimidoylphenyl)-1-oxa-2,8-diazaspiro[4.5]dec-2-en-8-yl]acetate
CID 141863664
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
CID 9798261
2-[1-[[3-[4-(Morpholine-4-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperidin-4-yl]acetic acid
CID 9801901
2-[4-[[3-(4-Carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-hydroxypiperidin-1-yl]acetic acid
CID 9820264

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 164885956) is 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is [H]/N=C(/c1ccc(C2=NO[C@H](CN3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(C)CC1.
What is the InChIKey of 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is LKQJVTBJCLEORX-ZABCRHKISA-N. The full InChI is InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22-/t19-/m0/s1.
What are the key properties of 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 428.54 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(5S)-3-[4-(4-methylpiperazine-1-carboximidoyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 164885956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).