4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid

C12H17N3O4S — CID 115293006

IUPAC4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid
SMILESCc1ncc(CNC(=O)NC2(C(=O)O)CCOCC2)s1
InChIInChI=1S/C12H17N3O4S/c1-8-13-6-9(20-8)7-14-11(18)15-12(10(16)17)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFLAQXVMENNRFSL-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.88
Rot. Bonds4

About 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid

4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid (PubChem CID 115293006) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid
PubChem CID115293006
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid
SMILESCc1ncc(CNC(=O)NC2(C(=O)O)CCOCC2)s1
InChIInChI=1S/C12H17N3O4S/c1-8-13-6-9(20-8)7-14-11(18)15-12(10(16)17)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyFLAQXVMENNRFSL-UHFFFAOYSA-N
XLogP0.88
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid (CID 115293006) is 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid is Cc1ncc(CNC(=O)NC2(C(=O)O)CCOCC2)s1.
What is the InChIKey of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid?
The InChIKey is FLAQXVMENNRFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-13-6-9(20-8)7-14-11(18)15-12(10(16)17)2-4-19-5-3-12/h6H,2-5,7H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid?
4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoylamino]oxane-4-carboxylic acid is sourced from PubChem (CID 115293006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).