5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole

C21H24BrN5O — CID 53182061

IUPAC5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H24BrN5O/c1-2-19-24-21(28-25-19)18-5-3-10-23-20(18)27-12-4-11-26(13-14-27)15-16-6-8-17(22)9-7-16/h3,5-10H,2,4,11-15H2,1H3
InChIKeyYAUVVWSVYCSQHQ-UHFFFAOYSA-N
MW442.36 g/mol
LogP4.17
Rot. Bonds5

About 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole

5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole (PubChem CID 53182061) has the molecular formula C21H24BrN5O and a molecular weight of 442.36 g/mol. Its IUPAC name is 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
PubChem CID53182061
Molecular FormulaC21H24BrN5O
Molecular Weight442.36 g/mol
Exact Mass441.12
IUPAC Name5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole
SMILESCCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1
InChIInChI=1S/C21H24BrN5O/c1-2-19-24-21(28-25-19)18-5-3-10-23-20(18)27-12-4-11-26(13-14-27)15-16-6-8-17(22)9-7-16/h3,5-10H,2,4,11-15H2,1H3
InChIKeyYAUVVWSVYCSQHQ-UHFFFAOYSA-N
XLogP4.17
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The IUPAC name of 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole (CID 53182061) is 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole is CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1.
What is the InChIKey of 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
The InChIKey is YAUVVWSVYCSQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O/c1-2-19-24-21(28-25-19)18-5-3-10-23-20(18)27-12-4-11-26(13-14-27)15-16-6-8-17(22)9-7-16/h3,5-10H,2,4,11-15H2,1H3.
What are the key properties of 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole?
5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole has a molecular weight of 442.36 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(4-bromophenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-ethyl-1,2,4-oxadiazole is sourced from PubChem (CID 53182061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).