N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide

C26H23BrFN5O5 — CID 136602636

IUPACN-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide
SMILESCOc1cccc(C(CCNC(=O)c2ccccc2O)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C26H23BrFN5O5/c1-37-17-6-4-5-15(13-17)18(11-12-29-26(35)19-7-2-3-8-22(19)34)23-24(33-38-32-23)25(31-36)30-16-9-10-21(28)20(27)14-16/h2-10,13-14,18,34,36H,11-12H2,1H3,(H,29,35)(H,30,31)
InChIKeyHTXPGPOXVRLHBE-UHFFFAOYSA-N
MW584.40 g/mol
LogP4.69
Rot. Bonds9

About N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide

N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide (PubChem CID 136602636) has the molecular formula C26H23BrFN5O5 and a molecular weight of 584.40 g/mol. Its IUPAC name is N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide
PubChem CID136602636
Molecular FormulaC26H23BrFN5O5
Molecular Weight584.40 g/mol
Exact Mass583.09
IUPAC NameN-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide
SMILESCOc1cccc(C(CCNC(=O)c2ccccc2O)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1
InChIInChI=1S/C26H23BrFN5O5/c1-37-17-6-4-5-15(13-17)18(11-12-29-26(35)19-7-2-3-8-22(19)34)23-24(33-38-32-23)25(31-36)30-16-9-10-21(28)20(27)14-16/h2-10,13-14,18,34,36H,11-12H2,1H3,(H,29,35)(H,30,31)
InChIKeyHTXPGPOXVRLHBE-UHFFFAOYSA-N
XLogP4.69
TPSA142.10 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.40
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide?
The IUPAC name of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide (CID 136602636) is N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide.
What is the SMILES notation for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide?
The canonical SMILES for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide is COc1cccc(C(CCNC(=O)c2ccccc2O)c2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)c1.
What is the InChIKey of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide?
The InChIKey is HTXPGPOXVRLHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrFN5O5/c1-37-17-6-4-5-15(13-17)18(11-12-29-26(35)19-7-2-3-8-22(19)34)23-24(33-38-32-23)25(31-36)30-16-9-10-21(28)20(27)14-16/h2-10,13-14,18,34,36H,11-12H2,1H3,(H,29,35)(H,30,31).
What are the key properties of N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide?
N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide has a molecular weight of 584.40 g/mol, XLogP of 4.69, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]-3-(3-methoxyphenyl)propyl]-2-hydroxybenzamide is sourced from PubChem (CID 136602636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).