3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

C15H17BrFN5O4S — CID 137223090

IUPAC3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H17BrFN5O4S/c1-25-6-5-18-12(23)4-7-27-15-13(21-26-22-15)14(20-24)19-9-2-3-11(17)10(16)8-9/h2-3,8,24H,4-7H2,1H3,(H,18,23)(H,19,20)
InChIKeyGBCHLCLNFNBTJN-UHFFFAOYSA-N
MW462.30 g/mol
LogP2.27
Rot. Bonds9

About 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide

3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (PubChem CID 137223090) has the molecular formula C15H17BrFN5O4S and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.

Molecular Properties

Compound Name3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
PubChem CID137223090
Molecular FormulaC15H17BrFN5O4S
Molecular Weight462.30 g/mol
Exact Mass461.02
IUPAC Name3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide
SMILESCOCCNC(=O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H17BrFN5O4S/c1-25-6-5-18-12(23)4-7-27-15-13(21-26-22-15)14(20-24)19-9-2-3-11(17)10(16)8-9/h2-3,8,24H,4-7H2,1H3,(H,18,23)(H,19,20)
InChIKeyGBCHLCLNFNBTJN-UHFFFAOYSA-N
XLogP2.27
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The IUPAC name of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide (CID 137223090) is 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide.
What is the SMILES notation for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The canonical SMILES for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is COCCNC(=O)CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
The InChIKey is GBCHLCLNFNBTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN5O4S/c1-25-6-5-18-12(23)4-7-27-15-13(21-26-22-15)14(20-24)19-9-2-3-11(17)10(16)8-9/h2-3,8,24H,4-7H2,1H3,(H,18,23)(H,19,20).
What are the key properties of 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide?
3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide has a molecular weight of 462.30 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-(2-methoxyethyl)propanamide is sourced from PubChem (CID 137223090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).