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

C11H13N5O4S — CID 106402786

IUPAC4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCc2nc(C)c(C(=O)O)s2)no1
InChIInChI=1S/C11H13N5O4S/c1-5-9(10(17)18)21-8(14-5)4-13-11(19)12-3-7-15-6(2)20-16-7/h3-4H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyGTDVKSMYUXIQGY-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.84
Rot. Bonds5

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

4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 106402786) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID106402786
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CNC(=O)NCc2nc(C)c(C(=O)O)s2)no1
InChIInChI=1S/C11H13N5O4S/c1-5-9(10(17)18)21-8(14-5)4-13-11(19)12-3-7-15-6(2)20-16-7/h3-4H2,1-2H3,(H,17,18)(H2,12,13,19)
InChIKeyGTDVKSMYUXIQGY-UHFFFAOYSA-N
XLogP0.84
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid (CID 106402786) is 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CNC(=O)NCc2nc(C)c(C(=O)O)s2)no1.
What is the InChIKey of 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is GTDVKSMYUXIQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-5-9(10(17)18)21-8(14-5)4-13-11(19)12-3-7-15-6(2)20-16-7/h3-4H2,1-2H3,(H,17,18)(H2,12,13,19).
What are the key properties of 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of 0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 106402786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).