3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C15H21ClN4O — CID 119906219

IUPAC3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(Cc2noc(CN3CCCNCC3)n2)cc1
InChIInChI=1S/C15H20N4O.ClH/c1-2-5-13(6-3-1)11-14-17-15(20-18-14)12-19-9-4-7-16-8-10-19;/h1-3,5-6,16H,4,7-12H2;1H
InChIKeyMNNHKNNCDAJDSM-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.88
Rot. Bonds4

About 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride

3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119906219) has the molecular formula C15H21ClN4O and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119906219
Molecular FormulaC15H21ClN4O
Molecular Weight308.81 g/mol
Exact Mass308.14
IUPAC Name3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(Cc2noc(CN3CCCNCC3)n2)cc1
InChIInChI=1S/C15H20N4O.ClH/c1-2-5-13(6-3-1)11-14-17-15(20-18-14)12-19-9-4-7-16-8-10-19;/h1-3,5-6,16H,4,7-12H2;1H
InChIKeyMNNHKNNCDAJDSM-UHFFFAOYSA-N
XLogP1.88
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 39755777
3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62310452
3-[(2-fluorophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62312249
3-benzyl-5-[[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 35101653
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl]methanol
CID 62021565
(3S,4R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 79410414
3-benzyl-5-[[(3R)-3-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 164639430
5-(1,4-diazepan-1-ylmethyl)-3-pyrimidin-2-yl-1,2,4-oxadiazole
CID 55119290
(3R)-1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-3-ol
CID 63365319
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62691902
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120773740

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 119906219) is 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(Cc2noc(CN3CCCNCC3)n2)cc1.
What is the InChIKey of 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is MNNHKNNCDAJDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.ClH/c1-2-5-13(6-3-1)11-14-17-15(20-18-14)12-19-9-4-7-16-8-10-19;/h1-3,5-6,16H,4,7-12H2;1H.
What are the key properties of 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119906219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).