5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C14H19ClN4O — CID 119921123

IUPAC5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCCc1nc(CN2CCNCc3ccccc32)no1.Cl
InChIInChI=1S/C14H18N4O.ClH/c1-2-14-16-13(17-19-14)10-18-8-7-15-9-11-5-3-4-6-12(11)18;/h3-6,15H,2,7-10H2,1H3;1H
InChIKeyAHHICSZYFOQXFA-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.16
Rot. Bonds3

About 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride

5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 119921123) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID119921123
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCCc1nc(CN2CCNCc3ccccc32)no1.Cl
InChIInChI=1S/C14H18N4O.ClH/c1-2-14-16-13(17-19-14)10-18-8-7-15-9-11-5-3-4-6-12(11)18;/h3-6,15H,2,7-10H2,1H3;1H
InChIKeyAHHICSZYFOQXFA-UHFFFAOYSA-N
XLogP2.16
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 119921123) is 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride is CCc1nc(CN2CCNCc3ccccc32)no1.Cl.
What is the InChIKey of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is AHHICSZYFOQXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.ClH/c1-2-14-16-13(17-19-14)10-18-8-7-15-9-11-5-3-4-6-12(11)18;/h3-6,15H,2,7-10H2,1H3;1H.
What are the key properties of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 294.79 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 119921123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).