[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone

C26H30N7O3+ — CID 153308161

IUPAC[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone
SMILESCn1n[n+](C)c2ccc(-c3noc(N4CCC(C(=O)N5COC[C@@H](c6ccccc6)C5)CC4)n3)cc21
InChIInChI=1S/C26H30N7O3/c1-30-22-9-8-20(14-23(22)31(2)29-30)24-27-26(36-28-24)32-12-10-19(11-13-32)25(34)33-15-21(16-35-17-33)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyKFNKVTLJORHLEZ-NRFANRHFSA-N
MW488.57 g/mol
LogP2.26
Rot. Bonds4

About [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone

[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone (PubChem CID 153308161) has the molecular formula C26H30N7O3+ and a molecular weight of 488.57 g/mol. Its IUPAC name is [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone.

Molecular Properties

Compound Name[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone
PubChem CID153308161
Molecular FormulaC26H30N7O3+
Molecular Weight488.57 g/mol
Exact Mass488.24
IUPAC Name[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone
SMILESCn1n[n+](C)c2ccc(-c3noc(N4CCC(C(=O)N5COC[C@@H](c6ccccc6)C5)CC4)n3)cc21
InChIInChI=1S/C26H30N7O3/c1-30-22-9-8-20(14-23(22)31(2)29-30)24-27-26(36-28-24)32-12-10-19(11-13-32)25(34)33-15-21(16-35-17-33)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15-17H2,1-2H3/q+1/t21-/m0/s1
InChIKeyKFNKVTLJORHLEZ-NRFANRHFSA-N
XLogP2.26
TPSA93.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.57
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone with MolForge

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Related Compounds

1-[3-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 158389390
[1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53030318
[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 22519568
oxolan-3-yl-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4-diazepan-1-yl]methanone
CID 138384199
1-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-phenylpiperidine-4-carboxamide
CID 22334890
cyclopropyl-[3-[3-(1-methylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 127868766
[1-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 53008817
cyclopentyl-[4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 133350736
[4-[3-(1,3-dimethylindazol-6-yl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 134477954
[1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 133481699
[4-(2,4-dimethylphenyl)piperazin-1-yl]-[1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]methanone
CID 53030303
cyclopropyl-[4-[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]methanone
CID 154763907

Frequently Asked Questions

What is the IUPAC name of [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone?
The IUPAC name of [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone (CID 153308161) is [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone.
What is the SMILES notation for [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone?
The canonical SMILES for [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone is Cn1n[n+](C)c2ccc(-c3noc(N4CCC(C(=O)N5COC[C@@H](c6ccccc6)C5)CC4)n3)cc21.
What is the InChIKey of [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone?
The InChIKey is KFNKVTLJORHLEZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H30N7O3/c1-30-22-9-8-20(14-23(22)31(2)29-30)24-27-26(36-28-24)32-12-10-19(11-13-32)25(34)33-15-21(16-35-17-33)18-6-4-3-5-7-18/h3-9,14,19,21H,10-13,15-17H2,1-2H3/q+1/t21-/m0/s1.
What are the key properties of [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone?
[1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone has a molecular weight of 488.57 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(1,3-dimethylbenzotriazol-1-ium-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]-[(5S)-5-phenyl-1,3-oxazinan-3-yl]methanone is sourced from PubChem (CID 153308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).