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

C27H28N6O4 — CID 164745507

IUPAC[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone
SMILES[C-]#[N+]c1cc2c(-c3cc(-c4ccc(C(=O)N5CCN(C)C[C@@H]5C)cc4)on3)n[nH]c2cc1OCCOC
InChIInChI=1S/C27H28N6O4/c1-17-16-32(3)9-10-33(17)27(34)19-7-5-18(6-8-19)24-15-23(31-37-24)26-20-13-22(28-2)25(36-12-11-35-4)14-21(20)29-30-26/h5-8,13-15,17H,9-12,16H2,1,3-4H3,(H,29,30)/t17-/m0/s1
InChIKeySFBPLOOIZAAHMV-KRWDZBQOSA-N
MW500.56 g/mol
LogP4.24
Rot. Bonds7

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

[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone (PubChem CID 164745507) has the molecular formula C27H28N6O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone
PubChem CID164745507
Molecular FormulaC27H28N6O4
Molecular Weight500.56 g/mol
Exact Mass500.22
IUPAC Name[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone
SMILES[C-]#[N+]c1cc2c(-c3cc(-c4ccc(C(=O)N5CCN(C)C[C@@H]5C)cc4)on3)n[nH]c2cc1OCCOC
InChIInChI=1S/C27H28N6O4/c1-17-16-32(3)9-10-33(17)27(34)19-7-5-18(6-8-19)24-15-23(31-37-24)26-20-13-22(28-2)25(36-12-11-35-4)14-21(20)29-30-26/h5-8,13-15,17H,9-12,16H2,1,3-4H3,(H,29,30)/t17-/m0/s1
InChIKeySFBPLOOIZAAHMV-KRWDZBQOSA-N
XLogP4.24
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone with MolForge

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Related Compounds

[4-[5-(6-bromo-1H-indazol-3-yl)-1,2-oxazol-3-yl]phenyl]-[(2S)-2,4-dimethylpiperazin-1-yl]methanone
CID 154679720
[4-[3-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]-morpholin-4-ylmethanone
CID 154679620
[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
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-(1,2-oxazol-5-yl)phenyl]methanone
CID 175719598
[4-[4-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]triazol-1-yl]phenyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 155067285
4-[4-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]phenyl]morpholine
CID 155067309
3-[4-[(3aS,6aS)-1-methyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]phenyl]-5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazole
CID 154679523
4-[1-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]azetidin-3-yl]morpholine
CID 154679788
4-[5-[5-[5-fluoro-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-3-yl]-2-pyridinyl]morpholine
CID 154679547

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone?
The IUPAC name of [(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) is [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone.
What is the SMILES notation for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone?
The canonical SMILES for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone is [C-]#[N+]c1cc2c(-c3cc(-c4ccc(C(=O)N5CCN(C)C[C@@H]5C)cc4)on3)n[nH]c2cc1OCCOC.
What is the InChIKey of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone?
The InChIKey is SFBPLOOIZAAHMV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28N6O4/c1-17-16-32(3)9-10-33(17)27(34)19-7-5-18(6-8-19)24-15-23(31-37-24)26-20-13-22(28-2)25(36-12-11-35-4)14-21(20)29-30-26/h5-8,13-15,17H,9-12,16H2,1,3-4H3,(H,29,30)/t17-/m0/s1.
What are the key properties of [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone?
[(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone has a molecular weight of 500.56 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,4-dimethylpiperazin-1-yl]-[4-[3-[5-isocyano-6-(2-methoxyethoxy)-1H-indazol-3-yl]-1,2-oxazol-5-yl]phenyl]methanone is sourced from PubChem (CID 164745507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).