2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole

C14H17ClN4O — CID 43168675

IUPAC2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CN3CCCNCC3)o2)cc1
InChIInChI=1S/C14H17ClN4O/c15-12-4-2-11(3-5-12)14-18-17-13(20-14)10-19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2
InChIKeyCPRNXVMNVWRGDV-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.19
Rot. Bonds3

About 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole

2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole (PubChem CID 43168675) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole
PubChem CID43168675
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC Name2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole
SMILESClc1ccc(-c2nnc(CN3CCCNCC3)o2)cc1
InChIInChI=1S/C14H17ClN4O/c15-12-4-2-11(3-5-12)14-18-17-13(20-14)10-19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2
InChIKeyCPRNXVMNVWRGDV-UHFFFAOYSA-N
XLogP2.19
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperidin-3-yl]methanol
CID 60642415
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
1-[(4-chlorophenyl)methyl]-1,4-diazepane
CID 15634377
(2R,6R)-4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,6-dimethylmorpholine
CID 31476823
2-(4-chlorophenyl)-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8541889
2-(4-chlorophenyl)-5-[[4-[(2-methylphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9256962
2-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 8591039
2-(4-chlorophenyl)-5-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 55381888
2-(furan-2-yl)-5-(piperazin-1-ylmethyl)-1,3,4-oxadiazole
CID 43090469
2-(4-chlorophenyl)-5-[[4-(2-phenylethyl)piperidin-1-yl]methyl]-1,3,4-oxadiazole
CID 33110569
2-(4-chlorophenyl)-5-[[4-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperazin-1-yl]methyl]-1,3,4-oxadiazole
CID 9126836
[4-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]morpholin-2-yl]methanamine
CID 114398805

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole (CID 43168675) is 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole is Clc1ccc(-c2nnc(CN3CCCNCC3)o2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is CPRNXVMNVWRGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c15-12-4-2-11(3-5-12)14-18-17-13(20-14)10-19-8-1-6-16-7-9-19/h2-5,16H,1,6-10H2.
What are the key properties of 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole?
2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 292.77 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(1,4-diazepan-1-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 43168675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).