4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one

C19H24N4O3 — CID 126813985

IUPAC4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1C(=O)NCCCN1C(=O)c1ccccc1-c1nc(C(C)(C)C)no1
InChIInChI=1S/C19H24N4O3/c1-12-15(24)20-10-7-11-23(12)17(25)14-9-6-5-8-13(14)16-21-18(22-26-16)19(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,20,24)
InChIKeyKMTROVBZQYQUOJ-UHFFFAOYSA-N
MW356.43 g/mol
LogP2.38
Rot. Bonds2

About 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one

4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one (PubChem CID 126813985) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
PubChem CID126813985
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one
SMILESCC1C(=O)NCCCN1C(=O)c1ccccc1-c1nc(C(C)(C)C)no1
InChIInChI=1S/C19H24N4O3/c1-12-15(24)20-10-7-11-23(12)17(25)14-9-6-5-8-13(14)16-21-18(22-26-16)19(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,20,24)
InChIKeyKMTROVBZQYQUOJ-UHFFFAOYSA-N
XLogP2.38
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one (CID 126813985) is 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one is CC1C(=O)NCCCN1C(=O)c1ccccc1-c1nc(C(C)(C)C)no1.
What is the InChIKey of 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one?
The InChIKey is KMTROVBZQYQUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O3/c1-12-15(24)20-10-7-11-23(12)17(25)14-9-6-5-8-13(14)16-21-18(22-26-16)19(2,3)4/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,20,24).
What are the key properties of 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one?
4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one has a molecular weight of 356.43 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)benzoyl]-3-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 126813985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).