2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid

C19H23N5O5 — CID 89437161

IUPAC2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid
SMILESCC1(CN2CCN(C(=O)O)C(Cc3ccccc3)C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H23N5O5/c1-19(13-22-11-16(24(27)28)20-17(22)29-19)12-21-7-8-23(18(25)26)15(10-21)9-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,25,26)
InChIKeyPOVOHCXCNYUYSR-UHFFFAOYSA-N
MW401.42 g/mol
LogP1.85
Rot. Bonds5

About 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid

2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid (PubChem CID 89437161) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid
PubChem CID89437161
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Name2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid
SMILESCC1(CN2CCN(C(=O)O)C(Cc3ccccc3)C2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C19H23N5O5/c1-19(13-22-11-16(24(27)28)20-17(22)29-19)12-21-7-8-23(18(25)26)15(10-21)9-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,25,26)
InChIKeyPOVOHCXCNYUYSR-UHFFFAOYSA-N
XLogP1.85
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 69479855
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
CID 69480545
(2R)-2-methyl-6-nitro-2-(piperazin-1-ylmethyl)-3H-imidazo[2,1-b][1,3]oxazole
CID 141088127
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-phenylmethanamine
CID 69481667
1-(4-chlorophenyl)-2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]ethanone
CID 69482184
2-methyl-6-nitro-2-[2-[4-[(4-phenylphenyl)methyl]piperazin-1-yl]ethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 69480359
(4-chlorophenyl)-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]methanone
CID 69479376
[4-(dimethylamino)phenyl]-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]methanone
CID 69481643
2-ethyl-4-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]sulfonylpiperazine-1-carboxylic acid
CID 122484664
3-[3-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]propyl]-1,3-benzoxazol-2-one
CID 69481258
2-ethyl-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 173498527
2-methyl-6-nitro-2-[(4-phenylmethoxyphenyl)methoxymethyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 50913633

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid (CID 89437161) is 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid is CC1(CN2CCN(C(=O)O)C(Cc3ccccc3)C2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid?
The InChIKey is POVOHCXCNYUYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-19(13-22-11-16(24(27)28)20-17(22)29-19)12-21-7-8-23(18(25)26)15(10-21)9-14-5-3-2-4-6-14/h2-6,11,15H,7-10,12-13H2,1H3,(H,25,26).
What are the key properties of 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid?
2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 89437161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).