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

C15H20N4O — CID 63101655

IUPAC3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCNCc3ccccc32)n1
InChIInChI=1S/C15H20N4O/c1-11(2)15-17-14(20-18-15)10-19-8-7-16-9-12-5-3-4-6-13(12)19/h3-6,11,16H,7-10H2,1-2H3
InChIKeyUANANEHICLBUTO-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.30
Rot. Bonds3

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

3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 63101655) has the molecular formula C15H20N4O and a molecular weight of 272.35 g/mol. Its IUPAC name is 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID63101655
Molecular FormulaC15H20N4O
Molecular Weight272.35 g/mol
Exact Mass272.16
IUPAC Name3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCC(C)c1noc(CN2CCNCc3ccccc32)n1
InChIInChI=1S/C15H20N4O/c1-11(2)15-17-14(20-18-15)10-19-8-7-16-9-12-5-3-4-6-13(12)19/h3-6,11,16H,7-10H2,1-2H3
InChIKeyUANANEHICLBUTO-UHFFFAOYSA-N
XLogP2.30
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole (CID 63101655) is 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole is CC(C)c1noc(CN2CCNCc3ccccc32)n1.
What is the InChIKey of 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is UANANEHICLBUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O/c1-11(2)15-17-14(20-18-15)10-19-8-7-16-9-12-5-3-4-6-13(12)19/h3-6,11,16H,7-10H2,1-2H3.
What are the key properties of 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole?
3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 272.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-5-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63101655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).