tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate

C16H19BrFN5O4S — CID 137217285

IUPACtert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H19BrFN5O4S/c1-16(2,3)26-15(24)19-6-7-28-14-12(22-27-23-14)13(21-25)20-9-4-5-11(18)10(17)8-9/h4-5,8,25H,6-7H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyXMGWWIRSFJLTOU-UHFFFAOYSA-N
MW476.33 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate

tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (PubChem CID 137217285) has the molecular formula C16H19BrFN5O4S and a molecular weight of 476.33 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
PubChem CID137217285
Molecular FormulaC16H19BrFN5O4S
Molecular Weight476.33 g/mol
Exact Mass475.03
IUPAC Nametert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C16H19BrFN5O4S/c1-16(2,3)26-15(24)19-6-7-28-14-12(22-27-23-14)13(21-25)20-9-4-5-11(18)10(17)8-9/h4-5,8,25H,6-7H2,1-3H3,(H,19,24)(H,20,21)
InChIKeyXMGWWIRSFJLTOU-UHFFFAOYSA-N
XLogP3.65
TPSA121.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.33
LogP ≤ 53.65
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 tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate (CID 137217285) is tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is CC(C)(C)OC(=O)NCCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
The InChIKey is XMGWWIRSFJLTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN5O4S/c1-16(2,3)26-15(24)19-6-7-28-14-12(22-27-23-14)13(21-25)20-9-4-5-11(18)10(17)8-9/h4-5,8,25H,6-7H2,1-3H3,(H,19,24)(H,20,21).
What are the key properties of tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate?
tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate has a molecular weight of 476.33 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]ethyl]carbamate is sourced from PubChem (CID 137217285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).