N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

C13H14BrN5O3S — CID 137223255

IUPACN-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nonc1/C(=N/c1cccc(Br)c1)NO
InChIInChI=1S/C13H14BrN5O3S/c1-8(20)15-5-6-23-13-11(18-22-19-13)12(17-21)16-10-4-2-3-9(14)7-10/h2-4,7,21H,5-6H2,1H3,(H,15,20)(H,16,17)
InChIKeyMCWNKOJWWHEJSK-UHFFFAOYSA-N
MW400.26 g/mol
LogP2.12
Rot. Bonds6

About N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide

N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (PubChem CID 137223255) has the molecular formula C13H14BrN5O3S and a molecular weight of 400.26 g/mol. Its IUPAC name is N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
PubChem CID137223255
Molecular FormulaC13H14BrN5O3S
Molecular Weight400.26 g/mol
Exact Mass399.00
IUPAC NameN-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide
SMILESCC(=O)NCCSc1nonc1/C(=N/c1cccc(Br)c1)NO
InChIInChI=1S/C13H14BrN5O3S/c1-8(20)15-5-6-23-13-11(18-22-19-13)12(17-21)16-10-4-2-3-9(14)7-10/h2-4,7,21H,5-6H2,1H3,(H,15,20)(H,16,17)
InChIKeyMCWNKOJWWHEJSK-UHFFFAOYSA-N
XLogP2.12
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.26
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The IUPAC name of N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide (CID 137223255) is N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide.
What is the SMILES notation for N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The canonical SMILES for N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is CC(=O)NCCSc1nonc1/C(=N/c1cccc(Br)c1)NO.
What is the InChIKey of N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
The InChIKey is MCWNKOJWWHEJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN5O3S/c1-8(20)15-5-6-23-13-11(18-22-19-13)12(17-21)16-10-4-2-3-9(14)7-10/h2-4,7,21H,5-6H2,1H3,(H,15,20)(H,16,17).
What are the key properties of N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide?
N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide has a molecular weight of 400.26 g/mol, XLogP of 2.12, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[N'-(3-bromophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]acetamide is sourced from PubChem (CID 137223255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).