[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone

C23H22BrN5O2 — CID 154679720

IUPAC[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(Br)ccc34)on2)cc1
InChIInChI=1S/C23H22BrN5O2/c1-14-13-28(2)9-10-29(14)23(30)16-5-3-15(4-6-16)19-12-21(31-27-19)22-18-8-7-17(24)11-20(18)25-26-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeySRIOAVMBYMSQAW-AWEZNQCLSA-N
MW480.37 g/mol
LogP4.42
Rot. Bonds3

About [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone

[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone (PubChem CID 154679720) has the molecular formula C23H22BrN5O2 and a molecular weight of 480.37 g/mol. Its IUPAC name is [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
PubChem CID154679720
Molecular FormulaC23H22BrN5O2
Molecular Weight480.37 g/mol
Exact Mass479.10
IUPAC Name[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(Br)ccc34)on2)cc1
InChIInChI=1S/C23H22BrN5O2/c1-14-13-28(2)9-10-29(14)23(30)16-5-3-15(4-6-16)19-12-21(31-27-19)22-18-8-7-17(24)11-20(18)25-26-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeySRIOAVMBYMSQAW-AWEZNQCLSA-N
XLogP4.42
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.37
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone
CID 164745507
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 175719598
[4-[5-(5-fluoro-6-methoxy-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-piperazin-1-ylmethanone
CID 154679550
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-[(2S)-2-methylmorpholin-4-yl]methanone
CID 154679631
[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]-(3-methylsulfonylazetidin-1-yl)methanone
CID 154679488
1-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]benzoyl]-2,3,3a,4,5,6a-hexahydropyrrolo[2,3-c]pyrrol-6-one
CID 155059398
4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-N-(1-methylazetidin-3-yl)benzamide
CID 154679649
(3,4-dihydroxyphenyl)-(2,4-dimethylpiperazin-1-yl)methanone
CID 103957022
[(2S)-2,4-dimethylpiperazin-1-yl]-(4-morpholin-4-ylphenyl)methanone
CID 97094095
[4-[2-(1H-indazol-3-yl)-1,3-thiazol-4-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 22259115
(2,4-dimethylpiperazin-1-yl)-(1-methylpyrazol-4-yl)methanone
CID 71877168
(2,4-dimethylpiperazin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 113233774

Frequently Asked Questions

What is the IUPAC name of [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone?
The IUPAC name of [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone (CID 154679720) is [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone is C[C@H]1CN(C)CCN1C(=O)c1ccc(-c2cc(-c3n[nH]c4cc(Br)ccc34)on2)cc1.
What is the InChIKey of [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone?
The InChIKey is SRIOAVMBYMSQAW-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H22BrN5O2/c1-14-13-28(2)9-10-29(14)23(30)16-5-3-15(4-6-16)19-12-21(31-27-19)22-18-8-7-17(24)11-20(18)25-26-22/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone?
[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone has a molecular weight of 480.37 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 154679720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).