4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid

C12H17N3O4S — CID 66240579

IUPAC4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCCC(NC(=O)NC1COCC1C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O4S/c1-2-8(10-13-3-4-20-10)14-12(18)15-9-6-19-5-7(9)11(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyCEHRDKTVBUHRAJ-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.99
Rot. Bonds5

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

4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66240579) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66240579
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCCC(NC(=O)NC1COCC1C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O4S/c1-2-8(10-13-3-4-20-10)14-12(18)15-9-6-19-5-7(9)11(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyCEHRDKTVBUHRAJ-UHFFFAOYSA-N
XLogP0.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 64815807
1-[2-(hydroxymethyl)-2-methylcyclopentyl]-3-[1-(1,3-thiazol-2-yl)propyl]urea
CID 111506596
1-(1,3-oxazol-2-yl)-3-[(1R)-1-(1,3-thiazol-2-yl)propyl]urea
CID 97307926
4-methyl-1-[1-(1,3-thiazol-2-yl)propylcarbamoyl]piperidine-3-carboxylic acid
CID 154762701
2,2-dimethyl-3-oxo-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 82821210
(2R)-3,3-dimethyl-2-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]butanoic acid
CID 103928082
2-methyl-N-[1-(1,3-thiazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 79384523
4-[(3-ethylthiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 66222473
2-cyclopentyl-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]acetamide
CID 99630332
2-(cyclopropylmethylamino)-N-[1-(1,3-thiazol-2-yl)propyl]acetamide;dihydrochloride
CID 119890777
2,2-dimethyl-3-[1-(1,3-thiazol-2-yl)propylamino]propanoic acid
CID 79624178
N-[1-(1,3-thiazol-2-yl)propyl]piperidine-1-carboxamide
CID 115642007

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid (CID 66240579) is 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid is CCC(NC(=O)NC1COCC1C(=O)O)c1nccs1.
What is the InChIKey of 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is CEHRDKTVBUHRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-8(10-13-3-4-20-10)14-12(18)15-9-6-19-5-7(9)11(16)17/h3-4,7-9H,2,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid?
4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,3-thiazol-2-yl)propylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66240579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).