[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone

C20H28N4O2 — CID 78849039

IUPAC[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCCCc1noc(C(C)N2CCCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O2/c1-3-4-11-18-21-19(26-22-18)16(2)23-12-8-13-24(15-14-23)20(25)17-9-6-5-7-10-17/h5-7,9-10,16H,3-4,8,11-15H2,1-2H3
InChIKeyMVPFUGMNWOTNKA-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.32
Rot. Bonds6

About [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone

[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 78849039) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID78849039
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone
SMILESCCCCc1noc(C(C)N2CCCN(C(=O)c3ccccc3)CC2)n1
InChIInChI=1S/C20H28N4O2/c1-3-4-11-18-21-19(26-22-18)16(2)23-12-8-13-24(15-14-23)20(25)17-9-6-5-7-10-17/h5-7,9-10,16H,3-4,8,11-15H2,1-2H3
InChIKeyMVPFUGMNWOTNKA-UHFFFAOYSA-N
XLogP3.32
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42955070
[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55916283
[4-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 51936604
1-[4-[(1R)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-methoxyethanone
CID 94028365
1-[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 78877280
2-amino-1-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 119880668
4-[4-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-N-propan-2-ylbenzenesulfonamide
CID 43065062
4-[(1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-N-methylpiperazine-1-carboxamide
CID 94172116
2-cyclopentyl-1-[4-[(1R)-1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]ethanone
CID 95327340
(1S)-2-[4-[(1S)-1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]-1-(furan-2-yl)ethanol
CID 95294032
3-[4-[(1S)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 51940356
1-(4-benzylpiperazin-1-yl)-2-[4-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]piperazin-1-yl]ethanone
CID 86895208

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone (CID 78849039) is [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone is CCCCc1noc(C(C)N2CCCN(C(=O)c3ccccc3)CC2)n1.
What is the InChIKey of [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is MVPFUGMNWOTNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-3-4-11-18-21-19(26-22-18)16(2)23-12-8-13-24(15-14-23)20(25)17-9-6-5-7-10-17/h5-7,9-10,16H,3-4,8,11-15H2,1-2H3.
What are the key properties of [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone?
[4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 356.47 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 78849039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).