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

C13H14N4O4 — CID 106402704

IUPAC4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2C)no1
InChIInChI=1S/C13H14N4O4/c1-7-3-4-9(12(18)19)5-10(7)16-13(20)14-6-11-15-8(2)21-17-11/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyGYVHZPRJBGXORE-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.71
Rot. Bonds4

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

4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (PubChem CID 106402704) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
PubChem CID106402704
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
SMILESCc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2C)no1
InChIInChI=1S/C13H14N4O4/c1-7-3-4-9(12(18)19)5-10(7)16-13(20)14-6-11-15-8(2)21-17-11/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyGYVHZPRJBGXORE-UHFFFAOYSA-N
XLogP1.71
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402682
2-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402619
2-methyl-5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402861
5-bromo-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402962
4-fluoro-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid
CID 106402692
3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]pyridine-2-carboxylic acid
CID 106402593
3-methyl-4-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoic acid
CID 114186370
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfamoyl]benzoic acid
CID 106394852
4-methyl-3-(1,3-thiazol-4-ylmethylcarbamoylamino)benzoic acid
CID 63825750
3-(furan-2-ylmethylcarbamoylamino)-4-methylbenzoic acid
CID 61189153
3-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-4-methylbenzoic acid
CID 61198572
4-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]benzoic acid
CID 62118709

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid (CID 106402704) is 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is Cc1nc(CNC(=O)Nc2cc(C(=O)O)ccc2C)no1.
What is the InChIKey of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
The InChIKey is GYVHZPRJBGXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-3-4-9(12(18)19)5-10(7)16-13(20)14-6-11-15-8(2)21-17-11/h3-5H,6H2,1-2H3,(H,18,19)(H2,14,16,20).
What are the key properties of 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid?
4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 1.71, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 106402704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).