2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid

C15H23N5O5 — CID 69480545

IUPAC2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(CC2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1
InChIInChI=1S/C15H23N5O5/c1-3-11(13(21)22)18-6-4-17(5-7-18)9-15(2)10-19-8-12(20(23)24)16-14(19)25-15/h8,11H,3-7,9-10H2,1-2H3,(H,21,22)
InChIKeyMCJKMTZGJNZGJH-UHFFFAOYSA-N
MW353.38 g/mol
LogP0.42
Rot. Bonds6

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

2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid (PubChem CID 69480545) has the molecular formula C15H23N5O5 and a molecular weight of 353.38 g/mol. Its IUPAC name is 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
PubChem CID69480545
Molecular FormulaC15H23N5O5
Molecular Weight353.38 g/mol
Exact Mass353.17
IUPAC Name2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(CC2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1
InChIInChI=1S/C15H23N5O5/c1-3-11(13(21)22)18-6-4-17(5-7-18)9-15(2)10-19-8-12(20(23)24)16-14(19)25-15/h8,11H,3-7,9-10H2,1-2H3,(H,21,22)
InChIKeyMCJKMTZGJNZGJH-UHFFFAOYSA-N
XLogP0.42
TPSA113.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 50.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid (CID 69480545) is 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(CC2(C)Cn3cc([N+](=O)[O-])nc3O2)CC1.
What is the InChIKey of 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid?
The InChIKey is MCJKMTZGJNZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O5/c1-3-11(13(21)22)18-6-4-17(5-7-18)9-15(2)10-19-8-12(20(23)24)16-14(19)25-15/h8,11H,3-7,9-10H2,1-2H3,(H,21,22).
What are the key properties of 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid?
2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid has a molecular weight of 353.38 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 69480545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).