4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

C13H16N6O4 — CID 50748711

IUPAC4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(NC(=O)NCCNC(=O)c2nonc2N)cc1
InChIInChI=1S/C13H16N6O4/c1-22-9-4-2-8(3-5-9)17-13(21)16-7-6-15-12(20)10-11(14)19-23-18-10/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,20)(H2,16,17,21)
InChIKeyGRSUUPUCJXWCDG-UHFFFAOYSA-N
MW320.31 g/mol
LogP0.21
Rot. Bonds6

About 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide

4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 50748711) has the molecular formula C13H16N6O4 and a molecular weight of 320.31 g/mol. Its IUPAC name is 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID50748711
Molecular FormulaC13H16N6O4
Molecular Weight320.31 g/mol
Exact Mass320.12
IUPAC Name4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESCOc1ccc(NC(=O)NCCNC(=O)c2nonc2N)cc1
InChIInChI=1S/C13H16N6O4/c1-22-9-4-2-8(3-5-9)17-13(21)16-7-6-15-12(20)10-11(14)19-23-18-10/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,20)(H2,16,17,21)
InChIKeyGRSUUPUCJXWCDG-UHFFFAOYSA-N
XLogP0.21
TPSA144.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.31
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 46268573
4-amino-N-[4-[(4-cyclopropylphenyl)carbamoylamino]butyl]-1,2,5-oxadiazole-3-carboxamide
CID 178156659
N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 32527019
4-(2,2-dimethylpropanoylamino)-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]benzamide
CID 121063356
1-(3,3-dimethylbutyl)-3-(4-methoxyphenyl)urea
CID 21361439
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
CID 4316930
1-(4-methoxyphenyl)-3-(3-methylbutyl)urea
CID 18884814
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
1,3-bis(4-methoxyphenyl)urea
CID 139045428
4-amino-N-[2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 17293352
1-(6-hydroxyhexyl)-3-(4-methoxyphenyl)urea
CID 103918690

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 50748711) is 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is COc1ccc(NC(=O)NCCNC(=O)c2nonc2N)cc1.
What is the InChIKey of 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is GRSUUPUCJXWCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O4/c1-22-9-4-2-8(3-5-9)17-13(21)16-7-6-15-12(20)10-11(14)19-23-18-10/h2-5H,6-7H2,1H3,(H2,14,19)(H,15,20)(H2,16,17,21).
What are the key properties of 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 320.31 g/mol, XLogP of 0.21, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-[(4-methoxyphenyl)carbamoylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 50748711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).