[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride

C16H21Cl2N5O2 — CID 120751384

IUPAC[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
SMILESCl.NCc1nc(CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C16H20ClN5O2.ClH/c17-13-4-1-3-12(9-13)16(23)22-6-2-5-21(7-8-22)11-14-19-15(10-18)24-20-14;/h1,3-4,9H,2,5-8,10-11,18H2;1H
InChIKeyCUCOOYHFOHOMBE-UHFFFAOYSA-N
MW386.28 g/mol
LogP1.95
Rot. Bonds4

About [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride

[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride (PubChem CID 120751384) has the molecular formula C16H21Cl2N5O2 and a molecular weight of 386.28 g/mol. Its IUPAC name is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
PubChem CID120751384
Molecular FormulaC16H21Cl2N5O2
Molecular Weight386.28 g/mol
Exact Mass385.11
IUPAC Name[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride
SMILESCl.NCc1nc(CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)no1
InChIInChI=1S/C16H20ClN5O2.ClH/c17-13-4-1-3-12(9-13)16(23)22-6-2-5-21(7-8-22)11-14-19-15(10-18)24-20-14;/h1,3-4,9H,2,5-8,10-11,18H2;1H
InChIKeyCUCOOYHFOHOMBE-UHFFFAOYSA-N
XLogP1.95
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(4-chlorophenyl)methanone;hydrochloride
CID 120751382
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 120751325
[4-[[5-(3-chlorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(3,5-dichlorophenyl)methanone
CID 42692089
1-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120750981
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 120752137
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 120750643
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-(1H-indol-2-yl)methanone
CID 120751645
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
[3-[[2-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750995
[3-[[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752611

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The IUPAC name of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride (CID 120751384) is [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride.
What is the SMILES notation for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The canonical SMILES for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride is Cl.NCc1nc(CN2CCCN(C(=O)c3cccc(Cl)c3)CC2)no1.
What is the InChIKey of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
The InChIKey is CUCOOYHFOHOMBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5O2.ClH/c17-13-4-1-3-12(9-13)16(23)22-6-2-5-21(7-8-22)11-14-19-15(10-18)24-20-14;/h1,3-4,9H,2,5-8,10-11,18H2;1H.
What are the key properties of [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride?
[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride has a molecular weight of 386.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 120751384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).