4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide

C12H13N5O3 — CID 4316930

IUPAC4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNC(=O)c1ccccc1
InChIInChI=1S/C12H13N5O3/c13-10-9(16-20-17-10)12(19)15-7-6-14-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,17)(H,14,18)(H,15,19)
InChIKeyMHJRLPBVJRVZHZ-UHFFFAOYSA-N
MW275.27 g/mol
LogP-0.19
Rot. Bonds5

About 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide

4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide (PubChem CID 4316930) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
PubChem CID4316930
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide
SMILESNc1nonc1C(=O)NCCNC(=O)c1ccccc1
InChIInChI=1S/C12H13N5O3/c13-10-9(16-20-17-10)12(19)15-7-6-14-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,17)(H,14,18)(H,15,19)
InChIKeyMHJRLPBVJRVZHZ-UHFFFAOYSA-N
XLogP-0.19
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-phenylsulfanylethyl)-1,2,5-oxadiazole-3-carboxamide
CID 55091034
4-amino-N-[2-(2-methylphenyl)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 79749347
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
4-amino-N-[(2-bromophenyl)methyl]-1,2,5-oxadiazole-3-carboxamide
CID 62687471
4-amino-N-[2-[(4-fluorophenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2304316
4-amino-N-[2-[(2-ethoxyphenyl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide;hydrochloride
CID 2969950
4-amino-N-[2-[(2-benzyl-5-phenyltriazol-4-yl)methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 125115170
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114917606
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,2,5-oxadiazole-3-carboxamide
CID 62688514
4-amino-N-(1-phenylpropan-2-ylideneamino)-1,2,5-oxadiazole-3-carboxamide
CID 915598
4-amino-N-[2-(cyclohexylmethylamino)ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 39732204
4-amino-N-(4-hydroxypentyl)-1,2,5-oxadiazole-3-carboxamide
CID 106134755

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide (CID 4316930) is 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide is Nc1nonc1C(=O)NCCNC(=O)c1ccccc1.
What is the InChIKey of 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is MHJRLPBVJRVZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-10-9(16-20-17-10)12(19)15-7-6-14-11(18)8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,17)(H,14,18)(H,15,19).
What are the key properties of 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide?
4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 275.27 g/mol, XLogP of -0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-benzamidoethyl)-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 4316930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).