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

C18H20ClN5O6 — CID 69481197

IUPAC4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid
SMILESCC1(COc2ccc(N3CCN(C(=O)O)CC3)c(Cl)c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H20ClN5O6/c1-18(10-23-9-15(24(27)28)20-16(23)30-18)11-29-12-2-3-14(13(19)8-12)21-4-6-22(7-5-21)17(25)26/h2-3,8-9H,4-7,10-11H2,1H3,(H,25,26)
InChIKeyAJTIYAPLJDVWFD-UHFFFAOYSA-N
MW437.84 g/mol
LogP2.47
Rot. Bonds5

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

4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid (PubChem CID 69481197) has the molecular formula C18H20ClN5O6 and a molecular weight of 437.84 g/mol. Its IUPAC name is 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid
PubChem CID69481197
Molecular FormulaC18H20ClN5O6
Molecular Weight437.84 g/mol
Exact Mass437.11
IUPAC Name4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid
SMILESCC1(COc2ccc(N3CCN(C(=O)O)CC3)c(Cl)c2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C18H20ClN5O6/c1-18(10-23-9-15(24(27)28)20-16(23)30-18)11-29-12-2-3-14(13(19)8-12)21-4-6-22(7-5-21)17(25)26/h2-3,8-9H,4-7,10-11H2,1H3,(H,25,26)
InChIKeyAJTIYAPLJDVWFD-UHFFFAOYSA-N
XLogP2.47
TPSA123.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.84
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid (CID 69481197) is 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid is CC1(COc2ccc(N3CCN(C(=O)O)CC3)c(Cl)c2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid?
The InChIKey is AJTIYAPLJDVWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O6/c1-18(10-23-9-15(24(27)28)20-16(23)30-18)11-29-12-2-3-14(13(19)8-12)21-4-6-22(7-5-21)17(25)26/h2-3,8-9H,4-7,10-11H2,1H3,(H,25,26).
What are the key properties of 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid?
4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid has a molecular weight of 437.84 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69481197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).