4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid

C12H17N3O4S — CID 66236613

IUPAC4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCC(=O)Nc1nc(CN(C)C2COCC2C(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(16)13-12-14-8(6-20-12)3-15(2)10-5-19-4-9(10)11(17)18/h6,9-10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyRPIYPJIJMIBZRN-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.63
Rot. Bonds5

About 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid

4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid (PubChem CID 66236613) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
PubChem CID66236613
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid
SMILESCC(=O)Nc1nc(CN(C)C2COCC2C(=O)O)cs1
InChIInChI=1S/C12H17N3O4S/c1-7(16)13-12-14-8(6-20-12)3-15(2)10-5-19-4-9(10)11(17)18/h6,9-10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyRPIYPJIJMIBZRN-UHFFFAOYSA-N
XLogP0.63
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[methyl-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]amino]oxolane-3-carboxylic acid
CID 66235387
N-[4-[[azepan-4-yl(methyl)amino]methyl]-1,3-thiazol-2-yl]acetamide
CID 104979408
4-[(5-ethylthiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66237650
2-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]-N-(4-morpholin-4-ylphenyl)acetamide
CID 55354460
4-[ethyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]oxolane-3-carboxylic acid
CID 66245104
4-[(5-bromothiophen-2-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66238008
2-[(2-acetamido-1,3-thiazol-4-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656504
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236018
N-[4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 134001362
N-[4-[(N-ethyl-4-fluoroanilino)methyl]-1,3-thiazol-2-yl]acetamide
CID 78825720
N-[4-(2-thiophen-2-ylethyl)-1,3-thiazol-2-yl]acetamide
CID 154216694
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid (CID 66236613) is 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid is CC(=O)Nc1nc(CN(C)C2COCC2C(=O)O)cs1.
What is the InChIKey of 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid?
The InChIKey is RPIYPJIJMIBZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(16)13-12-14-8(6-20-12)3-15(2)10-5-19-4-9(10)11(17)18/h6,9-10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid?
4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetamido-1,3-thiazol-4-yl)methyl-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66236613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).