5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

C24H32N4O3 — CID 110200400

IUPAC5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCCCC2)CCCC(c2nc(-c3ccccc3)no2)CCN1
InChIInChI=1S/C24H32N4O3/c29-21-14-17-28(24(30)20-10-5-2-6-11-20)16-7-12-19(13-15-25-21)23-26-22(27-31-23)18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,25,29)
InChIKeyNRRVTBWCBDWKHJ-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.92
Rot. Bonds3

About 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one

5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (PubChem CID 110200400) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
PubChem CID110200400
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
SMILESO=C1CCN(C(=O)C2CCCCC2)CCCC(c2nc(-c3ccccc3)no2)CCN1
InChIInChI=1S/C24H32N4O3/c29-21-14-17-28(24(30)20-10-5-2-6-11-20)16-7-12-19(13-15-25-21)23-26-22(27-31-23)18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,25,29)
InChIKeyNRRVTBWCBDWKHJ-UHFFFAOYSA-N
XLogP3.92
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclopentanecarbonyl)-9-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200350
5-(2-methylpyrazole-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200511
5-(6-methylpyridine-3-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200484
5-(1-methylimidazole-2-carbonyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200516
5-(2,4-dimethoxybenzoyl)-9-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one
CID 110200476
(3R)-3-[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 95596844
ethyl 3-[[4-oxo-8-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecane-1-carbonyl]amino]propanoate
CID 110200559
cyclopentyl-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 42765321
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclobutylmethanone
CID 812500
5-[[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methyl]azepan-2-one
CID 167979132
[4-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopentylmethanone
CID 4538482
[(3S)-3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-cyclopropylmethanone
CID 7216459

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one (CID 110200400) is 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is O=C1CCN(C(=O)C2CCCCC2)CCCC(c2nc(-c3ccccc3)no2)CCN1.
What is the InChIKey of 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
The InChIKey is NRRVTBWCBDWKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c29-21-14-17-28(24(30)20-10-5-2-6-11-20)16-7-12-19(13-15-25-21)23-26-22(27-31-23)18-8-3-1-4-9-18/h1,3-4,8-9,19-20H,2,5-7,10-17H2,(H,25,29).
What are the key properties of 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one?
5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one has a molecular weight of 424.55 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-9-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110200400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).