5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid

C18H23N3O3S — CID 130403722

IUPAC5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CCN(c2nc(C(=O)O)c(-c3ccccc3CON)s2)CC1
InChIInChI=1S/C18H23N3O3S/c1-18(2)7-9-21(10-8-18)17-20-14(16(22)23)15(25-17)13-6-4-3-5-12(13)11-24-19/h3-6H,7-11,19H2,1-2H3,(H,22,23)
InChIKeyGRZQVEOPMPMDRW-UHFFFAOYSA-N
MW361.47 g/mol
LogP3.53
Rot. Bonds5

About 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid

5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid (PubChem CID 130403722) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
PubChem CID130403722
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CCN(c2nc(C(=O)O)c(-c3ccccc3CON)s2)CC1
InChIInChI=1S/C18H23N3O3S/c1-18(2)7-9-21(10-8-18)17-20-14(16(22)23)15(25-17)13-6-4-3-5-12(13)11-24-19/h3-6H,7-11,19H2,1-2H3,(H,22,23)
InChIKeyGRZQVEOPMPMDRW-UHFFFAOYSA-N
XLogP3.53
TPSA88.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid (CID 130403722) is 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid is CC1(C)CCN(c2nc(C(=O)O)c(-c3ccccc3CON)s2)CC1.
What is the InChIKey of 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is GRZQVEOPMPMDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-18(2)7-9-21(10-8-18)17-20-14(16(22)23)15(25-17)13-6-4-3-5-12(13)11-24-19/h3-6H,7-11,19H2,1-2H3,(H,22,23).
What are the key properties of 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid?
5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 361.47 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(aminooxymethyl)phenyl]-2-(4,4-dimethylpiperidin-1-yl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 130403722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).