4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide

C14H16N6O5 — CID 46268573

IUPAC4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N6O5/c15-12-11(19-25-20-12)13(21)16-3-4-17-14(22)18-8-1-2-9-10(7-8)24-6-5-23-9/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H2,17,18,22)
InChIKeySHBLBSQHIMDQTD-UHFFFAOYSA-N
MW348.32 g/mol
LogP-0.03
Rot. Bonds5

About 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 46268573) has the molecular formula C14H16N6O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID46268573
Molecular FormulaC14H16N6O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Name4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H16N6O5/c15-12-11(19-25-20-12)13(21)16-3-4-17-14(22)18-8-1-2-9-10(7-8)24-6-5-23-9/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H2,17,18,22)
InChIKeySHBLBSQHIMDQTD-UHFFFAOYSA-N
XLogP-0.03
TPSA153.63 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 5-0.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide
CID 178156659
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
5-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2H-triazole-4-carboxamide
CID 110484924
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 30136975
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(S)-ethylsulfinyl]ethyl]urea
CID 95770370
1-butyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)urea
CID 47103492
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-pentylurea
CID 47132513
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 112972923
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 27474064
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methoxypropyl)propanediamide
CID 108943393
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(pyridin-4-ylmethylcarbamoylamino)benzamide
CID 135231273

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 46268573) is 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is SHBLBSQHIMDQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O5/c15-12-11(19-25-20-12)13(21)16-3-4-17-14(22)18-8-1-2-9-10(7-8)24-6-5-23-9/h1-2,7H,3-6H2,(H2,15,20)(H,16,21)(H2,17,18,22).
What are the key properties of 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 348.32 g/mol, XLogP of -0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 46268573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).