3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride

C9H18Cl2N4O — CID 54592664

IUPAC3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
SMILESCc1nc(CN2CCCNCC2)no1.Cl.Cl
InChIInChI=1S/C9H16N4O.2ClH/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H
InChIKeySBSNNZOXAPLALO-UHFFFAOYSA-N
MW269.18 g/mol
LogP1.02
Rot. Bonds2

About 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride

3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride (PubChem CID 54592664) has the molecular formula C9H18Cl2N4O and a molecular weight of 269.18 g/mol. Its IUPAC name is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride.

Molecular Properties

Compound Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
PubChem CID54592664
Molecular FormulaC9H18Cl2N4O
Molecular Weight269.18 g/mol
Exact Mass268.09
IUPAC Name3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
SMILESCc1nc(CN2CCCNCC2)no1.Cl.Cl
InChIInChI=1S/C9H16N4O.2ClH/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H
InChIKeySBSNNZOXAPLALO-UHFFFAOYSA-N
XLogP1.02
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride?
The IUPAC name of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride (CID 54592664) is 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride.
What is the SMILES notation for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride?
The canonical SMILES for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride is Cc1nc(CN2CCCNCC2)no1.Cl.Cl.
What is the InChIKey of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride?
The InChIKey is SBSNNZOXAPLALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O.2ClH/c1-8-11-9(12-14-8)7-13-5-2-3-10-4-6-13;;/h10H,2-7H2,1H3;2*1H.
What are the key properties of 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride?
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride has a molecular weight of 269.18 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride is sourced from PubChem (CID 54592664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).