3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid

C13H14N4O4 — CID 106403141

IUPAC3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)NCc2ncon2)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-7-3-8(2)11(9(4-7)12(18)19)16-13(20)14-5-10-15-6-21-17-10/h3-4,6H,5H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyDTIBTMLSCSGKLW-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.71
Rot. Bonds4

About 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid

3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (PubChem CID 106403141) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
PubChem CID106403141
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
SMILESCc1cc(C)c(NC(=O)NCc2ncon2)c(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c1-7-3-8(2)11(9(4-7)12(18)19)16-13(20)14-5-10-15-6-21-17-10/h3-4,6H,5H2,1-2H3,(H,18,19)(H2,14,16,20)
InChIKeyDTIBTMLSCSGKLW-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

3,5-dimethyl-2-(2-methylpropylcarbamoylamino)benzoic acid
CID 63112624
5-bromo-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403618
2-[(3-amino-3-oxopropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112521
2-(2-bromoprop-2-enylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 113465144
2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112474
2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 63112385
1-benzyl-3-(1,2,4-oxadiazol-3-ylmethyl)urea
CID 103670811
3,6-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoyl)benzoic acid
CID 106394631
2-[(2-methoxy-2-methylpropyl)carbamoylamino]-3,5-dimethylbenzoic acid
CID 104763954
3-hydroxy-4-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid
CID 106403201
3,5-dimethyl-2-(pentan-3-ylcarbamoylamino)benzoic acid
CID 63112633
2-(hex-5-ynylcarbamoylamino)-3,5-dimethylbenzoic acid
CID 106216068

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid (CID 106403141) is 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is Cc1cc(C)c(NC(=O)NCc2ncon2)c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is DTIBTMLSCSGKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-7-3-8(2)11(9(4-7)12(18)19)16-13(20)14-5-10-15-6-21-17-10/h3-4,6H,5H2,1-2H3,(H,18,19)(H2,14,16,20).
What are the key properties of 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid?
3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)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 3,5-dimethyl-2-(1,2,4-oxadiazol-3-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106403141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).