1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole

C22H27N3O5S — CID 158770845

IUPAC1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC#CCOOOO.c1ccc(-c2cn3cc(COCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C18H21N3OS.C4H6O4/c1-2-6-15(7-3-1)17-13-21-12-16(19-18(21)23-17)14-22-11-10-20-8-4-5-9-20;1-2-3-4-6-8-7-5/h1-3,6-7,12-13H,4-5,8-11,14H2;5H,4H2,1H3
InChIKeyIPVPGZRBIRJATP-UHFFFAOYSA-N
MW445.54 g/mol
LogP4.04
Rot. Bonds9

About 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole

1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole (PubChem CID 158770845) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole.

Molecular Properties

Compound Name1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole
PubChem CID158770845
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole
SMILESCC#CCOOOO.c1ccc(-c2cn3cc(COCCN4CCCC4)nc3s2)cc1
InChIInChI=1S/C18H21N3OS.C4H6O4/c1-2-6-15(7-3-1)17-13-21-12-16(19-18(21)23-17)14-22-11-10-20-8-4-5-9-20;1-2-3-4-6-8-7-5/h1-3,6-7,12-13H,4-5,8-11,14H2;5H,4H2,1H3
InChIKeyIPVPGZRBIRJATP-UHFFFAOYSA-N
XLogP4.04
TPSA77.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroperoxyperoxybut-2-yne;2-[4-(4-methylpiperazin-1-yl)butoxymethyl]pyrazolo[1,5-a]pyridine
CID 160903552
6-[2-(azepan-1-yl)ethoxymethyl]-2-phenylimidazo[2,1-b][1,3,4]thiadiazole;1-(2-chloroethyl)azepane;(2-phenylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methanol;hydrochloride
CID 162102589
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 157397448
2-(2-pyrrolidin-1-ylethoxymethyl)pyridine
CID 163407284
1-hydroperoxyperoxybut-2-yne;2-(2-pyrazolo[1,5-a]pyridin-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline
CID 157415080
2-(2-piperidin-1-ylethoxy)ethyl 2-ethyl-2-phenylbutanoate
CID 68613442
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
CID 10732658
4-methyl-2-[3-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-thiazole-5-carboxylic acid
CID 20984058
2-(4-octoxyphenyl)imidazo[2,1-b][1,3]thiazole-6-carboxylic acid
CID 67640573
3-(2-pyrrolidin-1-ylethoxymethyl)aniline
CID 57136741
1-[2-[(2S)-2-phenylpropoxy]ethyl]piperidine
CID 141183256
1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159

Frequently Asked Questions

What is the IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole?
The IUPAC name of 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole (CID 158770845) is 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole.
What is the SMILES notation for 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole?
The canonical SMILES for 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole is CC#CCOOOO.c1ccc(-c2cn3cc(COCCN4CCCC4)nc3s2)cc1.
What is the InChIKey of 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole?
The InChIKey is IPVPGZRBIRJATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS.C4H6O4/c1-2-6-15(7-3-1)17-13-21-12-16(19-18(21)23-17)14-22-11-10-20-8-4-5-9-20;1-2-3-4-6-8-7-5/h1-3,6-7,12-13H,4-5,8-11,14H2;5H,4H2,1H3.
What are the key properties of 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole?
1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole has a molecular weight of 445.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole is sourced from PubChem (CID 158770845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).