4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid

C12H14N4O4S — CID 63124084

IUPAC4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O4S/c1-12(10(17)18)2-4-14(5-3-12)8-9(16(19)20)15-6-7-21-11(15)13-8/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyMIOQRYKYPCFXGN-UHFFFAOYSA-N
MW310.34 g/mol
LogP2.00
Rot. Bonds3

About 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid

4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid (PubChem CID 63124084) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
PubChem CID63124084
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Name4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid
SMILESCC1(C(=O)O)CCN(c2nc3sccn3c2[N+](=O)[O-])CC1
InChIInChI=1S/C12H14N4O4S/c1-12(10(17)18)2-4-14(5-3-12)8-9(16(19)20)15-6-7-21-11(15)13-8/h6-7H,2-5H2,1H3,(H,17,18)
InChIKeyMIOQRYKYPCFXGN-UHFFFAOYSA-N
XLogP2.00
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.00
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid?
The IUPAC name of 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid (CID 63124084) is 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid is CC1(C(=O)O)CCN(c2nc3sccn3c2[N+](=O)[O-])CC1.
What is the InChIKey of 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid?
The InChIKey is MIOQRYKYPCFXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-12(10(17)18)2-4-14(5-3-12)8-9(16(19)20)15-6-7-21-11(15)13-8/h6-7H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid?
4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid has a molecular weight of 310.34 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(5-nitroimidazo[2,1-b][1,3]thiazol-6-yl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63124084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).