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

C38H50Cl2N8O2S2 — CID 162102589

IUPAC6-[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
SMILESCl.ClCCN1CCCCCC1.OCc1cn2nc(-c3ccccc3)sc2n1.c1ccc(-c2nn3cc(COCCN4CCCCCC4)nc3s2)cc1
InChIInChI=1S/C19H24N4OS.C11H9N3OS.C8H16ClN.ClH/c1-2-7-11-22(10-6-1)12-13-24-15-17-14-23-19(20-17)25-18(21-23)16-8-4-3-5-9-16;15-7-9-6-14-11(12-9)16-10(13-14)8-4-2-1-3-5-8;9-5-8-10-6-3-1-2-4-7-10;/h3-5,8-9,14H,1-2,6-7,10-13,15H2;1-6,15H,7H2;1-8H2;1H
InChIKeyJVWUPFDRUVYWJS-UHFFFAOYSA-N
MW785.91 g/mol
LogP8.32
Rot. Bonds10

About 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

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 (PubChem CID 162102589) has the molecular formula C38H50Cl2N8O2S2 and a molecular weight of 785.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162102589
Molecular FormulaC38H50Cl2N8O2S2
Molecular Weight785.91 g/mol
Exact Mass784.29
IUPAC Name6-[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
SMILESCl.ClCCN1CCCCCC1.OCc1cn2nc(-c3ccccc3)sc2n1.c1ccc(-c2nn3cc(COCCN4CCCCCC4)nc3s2)cc1
InChIInChI=1S/C19H24N4OS.C11H9N3OS.C8H16ClN.ClH/c1-2-7-11-22(10-6-1)12-13-24-15-17-14-23-19(20-17)25-18(21-23)16-8-4-3-5-9-16;15-7-9-6-14-11(12-9)16-10(13-14)8-4-2-1-3-5-8;9-5-8-10-6-3-1-2-4-7-10;/h3-5,8-9,14H,1-2,6-7,10-13,15H2;1-6,15H,7H2;1-8H2;1H
InChIKeyJVWUPFDRUVYWJS-UHFFFAOYSA-N
XLogP8.32
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.91
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-hydroperoxyperoxybut-2-yne;2-phenyl-6-(2-pyrrolidin-1-ylethoxymethyl)imidazo[2,1-b][1,3]thiazole
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2-(2-pyrrolidin-1-ylethoxymethyl)pyridine
CID 163407284
1-[2-[[2-(4-chlorophenyl)phenyl]methoxy]ethyl]piperidine;hydrochloride
CID 90150517
1-[2-[(4-benzylphenyl)methoxy]ethyl]pyrrolidine
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1-phenyl-2-(2-pyrrolidin-1-ylethoxy)ethanol;hydrochloride
CID 138397159
1-(2-chloroethyl)-4-(2-phenoxyethyl)-1,4-diazepane
CID 63387533
[6-(2-pyrrolidin-1-ylethoxy)-2-pyridinyl]methanol
CID 62239546
[4-(2-pyrrolidin-1-ylethoxy)quinolin-2-yl]methanol
CID 63376244
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
1-[2-[(2S)-2-phenylpropoxy]ethyl]piperidine
CID 141183256
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.ClCCN1CCCCCC1.OCc1cn2nc(-c3ccccc3)sc2n1.c1ccc(-c2nn3cc(COCCN4CCCCCC4)nc3s2)cc1.
What is the InChIKey of 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?
The InChIKey is JVWUPFDRUVYWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4OS.C11H9N3OS.C8H16ClN.ClH/c1-2-7-11-22(10-6-1)12-13-24-15-17-14-23-19(20-17)25-18(21-23)16-8-4-3-5-9-16;15-7-9-6-14-11(12-9)16-10(13-14)8-4-2-1-3-5-8;9-5-8-10-6-3-1-2-4-7-10;/h3-5,8-9,14H,1-2,6-7,10-13,15H2;1-6,15H,7H2;1-8H2;1H.
What are the key properties of 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?
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 has a molecular weight of 785.91 g/mol, XLogP of 8.32, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162102589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).