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

C12H17N3O4S — CID 66249390

IUPAC3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCc1cscn1
InChIInChI=1S/C12H17N3O4S/c1-12(10(16)17)6-19-4-9(12)15-11(18)13-3-2-8-5-20-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyUKMHMEORHLYAMK-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.47
Rot. Bonds5

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

3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66249390) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66249390
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1NC(=O)NCCc1cscn1
InChIInChI=1S/C12H17N3O4S/c1-12(10(16)17)6-19-4-9(12)15-11(18)13-3-2-8-5-20-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,16,17)(H2,13,15,18)
InChIKeyUKMHMEORHLYAMK-UHFFFAOYSA-N
XLogP0.47
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 ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-(1,3-thiazole-4-carbonylamino)oxolane-3-carboxylic acid
CID 66257204
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926
3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66250953
4-(2-aminoethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248978
1-cyclopentyl-3-[2-(1,3-thiazol-4-yl)ethyl]urea
CID 84516169
3-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)oxolane-3-carboxylic acid
CID 66249979
4-(2-cyclopentylethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66250740
3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 114469245
3-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 63825588
4-(furan-2-ylmethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248963
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249974
3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114187962

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 66249390) is 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is CC1(C(=O)O)COCC1NC(=O)NCCc1cscn1.
What is the InChIKey of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is UKMHMEORHLYAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(10(16)17)6-19-4-9(12)15-11(18)13-3-2-8-5-20-7-14-8/h5,7,9H,2-4,6H2,1H3,(H,16,17)(H2,13,15,18).
What are the key properties of 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66249390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).