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

C13H14N4O4 — CID 106403730

IUPAC3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCc1ncno1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c18-12(19)10-3-1-2-9(6-10)7-15-13(20)14-5-4-11-16-8-17-21-11/h1-3,6,8H,4-5,7H2,(H,18,19)(H2,14,15,20)
InChIKeyBNRPIEWBVCJFQF-UHFFFAOYSA-N
MW290.28 g/mol
LogP0.81
Rot. Bonds6

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

3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 106403730) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID106403730
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Name3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid
SMILESO=C(NCCc1ncno1)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C13H14N4O4/c18-12(19)10-3-1-2-9(6-10)7-15-13(20)14-5-4-11-16-8-17-21-11/h1-3,6,8H,4-5,7H2,(H,18,19)(H2,14,15,20)
InChIKeyBNRPIEWBVCJFQF-UHFFFAOYSA-N
XLogP0.81
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]pyridine-4-carboxylic acid
CID 106403853
3-[(propylcarbamoylamino)methyl]benzoic acid
CID 60895496
3-[[(3-amino-3-oxopropyl)carbamoylamino]methyl]benzoic acid
CID 61201704
3-[(3,3,3-trifluoropropylcarbamoylamino)methyl]benzoic acid
CID 63228003
3-[(ethylcarbamoylamino)methyl]benzoic acid
CID 60895497
2-[2-(1,2,4-oxadiazol-5-yl)ethylamino]pyridine-4-carboxylic acid
CID 106400845
3-[[(5-amino-5-oxopentyl)carbamoylamino]methyl]benzoic acid
CID 106238853
3-[(2-cyclopentylethylcarbamoylamino)methyl]benzoic acid
CID 61205581
3-(3-aminophenyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 106391534
3-[(pyridazin-3-ylmethylcarbamoylamino)methyl]benzoic acid
CID 106897201
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61199140

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid (CID 106403730) is 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid is O=C(NCCc1ncno1)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is BNRPIEWBVCJFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c18-12(19)10-3-1-2-9(6-10)7-15-13(20)14-5-4-11-16-8-17-21-11/h1-3,6,8H,4-5,7H2,(H,18,19)(H2,14,15,20).
What are the key properties of 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid?
3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 290.28 g/mol, XLogP of 0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 106403730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).