acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine

C20H25FN4O4 — CID 144830346

IUPACacetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
SMILESCC=O.CNC(C)COc1cnc(Oc2ccc3nc(C(C)C)oc3c2F)cn1
InChIInChI=1S/C18H21FN4O3.C2H4O/c1-10(2)18-23-12-5-6-13(16(19)17(12)26-18)25-15-8-21-14(7-22-15)24-9-11(3)20-4;1-2-3/h5-8,10-11,20H,9H2,1-4H3;2H,1H3
InChIKeyPWTFNABMLFLKJM-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.86
Rot. Bonds7

About acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine

acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine (PubChem CID 144830346) has the molecular formula C20H25FN4O4 and a molecular weight of 404.44 g/mol. Its IUPAC name is acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine.

Molecular Properties

Compound Nameacetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
PubChem CID144830346
Molecular FormulaC20H25FN4O4
Molecular Weight404.44 g/mol
Exact Mass404.19
IUPAC Nameacetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
SMILESCC=O.CNC(C)COc1cnc(Oc2ccc3nc(C(C)C)oc3c2F)cn1
InChIInChI=1S/C18H21FN4O3.C2H4O/c1-10(2)18-23-12-5-6-13(16(19)17(12)26-18)25-15-8-21-14(7-22-15)24-9-11(3)20-4;1-2-3/h5-8,10-11,20H,9H2,1-4H3;2H,1H3
InChIKeyPWTFNABMLFLKJM-UHFFFAOYSA-N
XLogP3.86
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[5-[[7-fluoro-2-(1-fluorocyclopropyl)-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine
CID 144830343
N-[1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 154946839
N-[(2S)-1-[5-[[2-(1,1-difluoroethyl)-7-fluoro-1,3-benzothiazol-6-yl]oxy]pyrazin-2-yl]oxypropan-2-yl]acetamide
CID 122497360
7-ethyl-2-propan-2-yl-1,3-benzoxazole
CID 82229866
N-[(3S)-3-[5-[(2-ethoxy-7-fluoro-1,3-benzothiazol-6-yl)oxy]pyrazin-2-yl]oxybutan-2-yl]acetamide
CID 163813874
(2R)-1-(4-bromophenoxy)-N-methylpropan-2-amine
CID 161260305
5-bromo-2-propan-2-yl-1,3-benzoxazole-7-carbaldehyde
CID 83902756
1-(2-propan-2-yl-1,3-benzoxazol-7-yl)ethanamine
CID 170958710
6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-(trifluoromethyl)-1,3-benzothiazol-7-ol
CID 144830384
N-[(6-fluoro-7-methyl-2-propan-2-yl-1,3-benzoxazol-5-yl)methyl]-2-methoxyethanamine
CID 166556473
6-[[5-[(E,3S)-3-(methylamino)but-1-enyl]-2-pyridinyl]oxy]-2-propan-2-yl-1,3-benzothiazol-7-ol
CID 144830338
6-chloro-2-propan-2-yl-1,3-benzoxazole-7-sulfonyl chloride
CID 123726710

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The IUPAC name of acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine (CID 144830346) is acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine.
What is the SMILES notation for acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The canonical SMILES for acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine is CC=O.CNC(C)COc1cnc(Oc2ccc3nc(C(C)C)oc3c2F)cn1.
What is the InChIKey of acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
The InChIKey is PWTFNABMLFLKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3.C2H4O/c1-10(2)18-23-12-5-6-13(16(19)17(12)26-18)25-15-8-21-14(7-22-15)24-9-11(3)20-4;1-2-3/h5-8,10-11,20H,9H2,1-4H3;2H,1H3.
What are the key properties of acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine?
acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine has a molecular weight of 404.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;1-[5-[(7-fluoro-2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]pyrazin-2-yl]oxy-N-methylpropan-2-amine is sourced from PubChem (CID 144830346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).