N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide

C14H14ClN5O4 — CID 135912911

IUPACN-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
SMILESCC(=O)N/C(=N/OCc1ccccc1Cl)c1nonc1NC(C)=O
InChIInChI=1S/C14H14ClN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22)
InChIKeyGBEVKYPGEPYKPW-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.70
Rot. Bonds5

About N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide

N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide (PubChem CID 135912911) has the molecular formula C14H14ClN5O4 and a molecular weight of 351.75 g/mol. Its IUPAC name is N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
PubChem CID135912911
Molecular FormulaC14H14ClN5O4
Molecular Weight351.75 g/mol
Exact Mass351.07
IUPAC NameN-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
SMILESCC(=O)N/C(=N/OCc1ccccc1Cl)c1nonc1NC(C)=O
InChIInChI=1S/C14H14ClN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22)
InChIKeyGBEVKYPGEPYKPW-UHFFFAOYSA-N
XLogP1.70
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(Z)-N-acetyl-N'-[(4-fluorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
CID 135656934
N-[4-[(Z)-N'-[(4-fluorophenyl)methoxy]-N-propanoylcarbamimidoyl]-1,2,5-oxadiazol-3-yl]propanamide
CID 135490303
N-[4-(2-chlorophenyl)-1,2,5-oxadiazol-3-yl]acetamide
CID 158160308
N-(4-acetamido-1,2,5-oxadiazol-3-yl)-2-(2-chlorophenoxy)acetamide
CID 134706738
N-[4-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]acetamide
CID 3149473
N-[(E)-C-[2-[[(E)-[(E)-4-(2,6-dichlorophenyl)but-3-en-2-ylidene]amino]oxymethyl]phenyl]-N-methoxycarbonimidoyl]acetamide
CID 142489308
N-[(2-chlorophenyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 110691865
N-(4-acetamido-1,2,5-oxadiazol-3-yl)acetamide
CID 654039
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19287198
2-[(2-chlorophenyl)methoxy]propanoic acid
CID 24699510
N-[4-[1-[(2,6-dichlorophenyl)methyl]benzimidazol-2-yl]-1,2,5-oxadiazol-3-yl]acetamide
CID 56694854
N-(2-chloro-6-ethylphenyl)acetamide
CID 130011952

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The IUPAC name of N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide (CID 135912911) is N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide is CC(=O)N/C(=N/OCc1ccccc1Cl)c1nonc1NC(C)=O.
What is the InChIKey of N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The InChIKey is GBEVKYPGEPYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-5-3-4-6-11(10)15/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22).
What are the key properties of N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide has a molecular weight of 351.75 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N-acetyl-N'-[(2-chlorophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 135912911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).