4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid

C12H18N4O4S — CID 106262317

IUPAC4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid
SMILESCC(C)Cc1nnc(NC(=O)NC2COCC2C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-6(2)3-9-15-16-12(21-9)14-11(19)13-8-5-20-4-7(8)10(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19)
InChIKeyDDCZUEPVGLRYHA-UHFFFAOYSA-N
MW314.37 g/mol
LogP0.96
Rot. Bonds5

About 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid

4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid (PubChem CID 106262317) has the molecular formula C12H18N4O4S and a molecular weight of 314.37 g/mol. Its IUPAC name is 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid
PubChem CID106262317
Molecular FormulaC12H18N4O4S
Molecular Weight314.37 g/mol
Exact Mass314.10
IUPAC Name4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid
SMILESCC(C)Cc1nnc(NC(=O)NC2COCC2C(=O)O)s1
InChIInChI=1S/C12H18N4O4S/c1-6(2)3-9-15-16-12(21-9)14-11(19)13-8-5-20-4-7(8)10(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19)
InChIKeyDDCZUEPVGLRYHA-UHFFFAOYSA-N
XLogP0.96
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid (CID 106262317) is 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid is CC(C)Cc1nnc(NC(=O)NC2COCC2C(=O)O)s1.
What is the InChIKey of 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is DDCZUEPVGLRYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S/c1-6(2)3-9-15-16-12(21-9)14-11(19)13-8-5-20-4-7(8)10(17)18/h6-8H,3-5H2,1-2H3,(H,17,18)(H2,13,14,16,19).
What are the key properties of 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid?
4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 314.37 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 106262317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).