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

C14H18N4O — CID 63100613

IUPAC5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCNCc3ccccc32)no1
InChIInChI=1S/C14H18N4O/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
InChIKeyNIGTWAOAELOTJD-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.74
Rot. Bonds3

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

5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 63100613) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID63100613
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCCc1nc(CN2CCNCc3ccccc32)no1
InChIInChI=1S/C14H18N4O/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
InChIKeyNIGTWAOAELOTJD-UHFFFAOYSA-N
XLogP1.74
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.74
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?
The IUPAC name of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole (CID 63100613) is 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole is CCc1nc(CN2CCNCc3ccccc32)no1.
What is the InChIKey of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is NIGTWAOAELOTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/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.
What are the key properties of 5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
5-ethyl-3-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 258.32 g/mol, XLogP of 1.74, 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 is sourced from PubChem (CID 63100613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).