4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide

C20H19BrClN5O3 — CID 167834271

IUPAC4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide
SMILESCC(NC(=O)NCCNC(=O)c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19BrClN5O3/c1-12(17-26-19(30-27-17)14-4-8-16(22)9-5-14)25-20(29)24-11-10-23-18(28)13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyPYAIVBZUDHEKBK-UHFFFAOYSA-N
MW492.76 g/mol
LogP3.94
Rot. Bonds7

About 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide

4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide (PubChem CID 167834271) has the molecular formula C20H19BrClN5O3 and a molecular weight of 492.76 g/mol. Its IUPAC name is 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide
PubChem CID167834271
Molecular FormulaC20H19BrClN5O3
Molecular Weight492.76 g/mol
Exact Mass491.04
IUPAC Name4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide
SMILESCC(NC(=O)NCCNC(=O)c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C20H19BrClN5O3/c1-12(17-26-19(30-27-17)14-4-8-16(22)9-5-14)25-20(29)24-11-10-23-18(28)13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyPYAIVBZUDHEKBK-UHFFFAOYSA-N
XLogP3.94
TPSA109.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(3-hydroxybutyl)urea
CID 111861205
N-[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]pyridine-4-carboxamide
CID 96559354
(2R)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide
CID 119344422
(2S)-2-amino-N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]propanamide;hydrochloride
CID 119344413
N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119820192
N-[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]pyridine-3-carboxamide
CID 96559361
N-[(1R)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 96559357
4-methoxy-N-[2-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)phenyl]carbamoylamino]ethyl]benzamide
CID 56518542
(1R,5S)-N-[(1S)-1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 97089634
N-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 71860913
1-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylamino]-2-oxoethyl]cyclobutane-1-carboxylic acid
CID 120551988
4-chloro-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]benzamide
CID 91907246

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide?
The IUPAC name of 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide (CID 167834271) is 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide is CC(NC(=O)NCCNC(=O)c1ccc(Br)cc1)c1noc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide?
The InChIKey is PYAIVBZUDHEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN5O3/c1-12(17-26-19(30-27-17)14-4-8-16(22)9-5-14)25-20(29)24-11-10-23-18(28)13-2-6-15(21)7-3-13/h2-9,12H,10-11H2,1H3,(H,23,28)(H2,24,25,29).
What are the key properties of 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide?
4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide has a molecular weight of 492.76 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]ethylcarbamoylamino]ethyl]benzamide is sourced from PubChem (CID 167834271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).