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

C17H26N6O5 — CID 69479855

IUPAC4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
SMILESC[C@]1(CN2CCN(C3CCN(C(=O)O)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H26N6O5/c1-17(12-22-10-14(23(26)27)18-15(22)28-17)11-19-6-8-20(9-7-19)13-2-4-21(5-3-13)16(24)25/h10,13H,2-9,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyQDWBVENRZQAZKL-KRWDZBQOSA-N
MW394.43 g/mol
LogP0.70
Rot. Bonds4

About 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

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 (PubChem CID 69479855) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
PubChem CID69479855
Molecular FormulaC17H26N6O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name4-[4-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]piperazin-1-yl]piperidine-1-carboxylic acid
SMILESC[C@]1(CN2CCN(C3CCN(C(=O)O)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C17H26N6O5/c1-17(12-22-10-14(23(26)27)18-15(22)28-17)11-19-6-8-20(9-7-19)13-2-4-21(5-3-13)16(24)25/h10,13H,2-9,11-12H2,1H3,(H,24,25)/t17-/m0/s1
InChIKeyQDWBVENRZQAZKL-KRWDZBQOSA-N
XLogP0.70
TPSA117.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]1(CN2CCN(C3CCN(C(=O)O)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 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?
The InChIKey is QDWBVENRZQAZKL-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-17(12-22-10-14(23(26)27)18-15(22)28-17)11-19-6-8-20(9-7-19)13-2-4-21(5-3-13)16(24)25/h10,13H,2-9,11-12H2,1H3,(H,24,25)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.43 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69479855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).