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

C14H14BrN5O4 — CID 135470154

IUPACN-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
SMILESCC(=O)NC(=NOCc1ccc(Br)cc1)c1nonc1NC(C)=O
InChIInChI=1S/C14H14BrN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22)
InChIKeyTZMLWKWDPWKPFV-UHFFFAOYSA-N
MW396.20 g/mol
LogP1.80
Rot. Bonds5

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

N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide (PubChem CID 135470154) has the molecular formula C14H14BrN5O4 and a molecular weight of 396.20 g/mol. Its IUPAC name is N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
PubChem CID135470154
Molecular FormulaC14H14BrN5O4
Molecular Weight396.20 g/mol
Exact Mass395.02
IUPAC NameN-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide
SMILESCC(=O)NC(=NOCc1ccc(Br)cc1)c1nonc1NC(C)=O
InChIInChI=1S/C14H14BrN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22)
InChIKeyTZMLWKWDPWKPFV-UHFFFAOYSA-N
XLogP1.80
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.20
LogP ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The IUPAC name of N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide (CID 135470154) is N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide is CC(=O)NC(=NOCc1ccc(Br)cc1)c1nonc1NC(C)=O.
What is the InChIKey of N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
The InChIKey is TZMLWKWDPWKPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN5O4/c1-8(21)16-13(12-14(17-9(2)22)20-24-18-12)19-23-7-10-3-5-11(15)6-4-10/h3-6H,7H2,1-2H3,(H,16,19,21)(H,17,20,22).
What are the key properties of N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide?
N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide has a molecular weight of 396.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-acetyl-N'-[(4-bromophenyl)methoxy]carbamimidoyl]-1,2,5-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 135470154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).