2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone

C16H23N3O2 — CID 134707125

IUPAC2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone
SMILESCCC#CCN1CCCN(C(=O)Cc2cc(C)no2)CC1
InChIInChI=1S/C16H23N3O2/c1-3-4-5-7-18-8-6-9-19(11-10-18)16(20)13-15-12-14(2)17-21-15/h12H,3,6-11,13H2,1-2H3
InChIKeyIBJSYGKMWYELJE-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.47
Rot. Bonds3

About 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone

2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone (PubChem CID 134707125) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone
PubChem CID134707125
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone
SMILESCCC#CCN1CCCN(C(=O)Cc2cc(C)no2)CC1
InChIInChI=1S/C16H23N3O2/c1-3-4-5-7-18-8-6-9-19(11-10-18)16(20)13-15-12-14(2)17-21-15/h12H,3,6-11,13H2,1-2H3
InChIKeyIBJSYGKMWYELJE-UHFFFAOYSA-N
XLogP1.47
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone with MolForge

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Related Compounds

2-(3-methyl-1,2-oxazol-5-yl)-1-pyrrolidin-1-ylethanone
CID 142572752
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134703380
1-[4-[(6-methoxy-3-pyridinyl)methyl]-1,4-diazepan-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 134706407
3-(4-methylpyrazol-1-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)propan-1-one
CID 134696618
2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 134713194
1-(4-pent-2-ynylpiperazin-1-yl)propan-1-one
CID 170583821
2-amino-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 119399319
2-(4-ethoxyphenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 134063448
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 70738719
2-(2-chlorophenyl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 56810432
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 91839918
1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)ethanone
CID 51269760

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone (CID 134707125) is 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone is CCC#CCN1CCCN(C(=O)Cc2cc(C)no2)CC1.
What is the InChIKey of 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone?
The InChIKey is IBJSYGKMWYELJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-3-4-5-7-18-8-6-9-19(11-10-18)16(20)13-15-12-14(2)17-21-15/h12H,3,6-11,13H2,1-2H3.
What are the key properties of 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone?
2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone has a molecular weight of 289.38 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,2-oxazol-5-yl)-1-(4-pent-2-ynyl-1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 134707125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).