[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone

C25H24N4OS2 — CID 55536453

IUPAC[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cscn1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C25H24N4OS2/c30-25(22-8-1-2-9-23(22)32-17-21-16-31-18-27-21)29-13-11-28(12-14-29)15-20-6-3-5-19-7-4-10-26-24(19)20/h1-10,16,18H,11-15,17H2
InChIKeyCVGNTPSZDUBYES-UHFFFAOYSA-N
MW460.63 g/mol
LogP4.94
Rot. Bonds6

About [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone

[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone (PubChem CID 55536453) has the molecular formula C25H24N4OS2 and a molecular weight of 460.63 g/mol. Its IUPAC name is [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
PubChem CID55536453
Molecular FormulaC25H24N4OS2
Molecular Weight460.63 g/mol
Exact Mass460.14
IUPAC Name[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccccc1SCc1cscn1)N1CCN(Cc2cccc3cccnc23)CC1
InChIInChI=1S/C25H24N4OS2/c30-25(22-8-1-2-9-23(22)32-17-21-16-31-18-27-21)29-13-11-28(12-14-29)15-20-6-3-5-19-7-4-10-26-24(19)20/h1-10,16,18H,11-15,17H2
InChIKeyCVGNTPSZDUBYES-UHFFFAOYSA-N
XLogP4.94
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.63
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 30767973
(4-cyclopentylpiperazin-1-yl)-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone
CID 134020884
(3-methylphenyl)-[4-[2-(1,3-thiazol-4-ylmethylsulfanyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 38463492
(2-iodo-3-methylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 55691428
(2-ethoxy-3-pyridinyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16622980
(4-phenylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16609697
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 2-(1,3-thiazol-4-ylmethylsulfanyl)benzoate
CID 46562684
[3-(methylamino)piperidin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
CID 119492611
8-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]quinoline
CID 30385370
3-phenyl-1-[4-(quinolin-8-ylmethyl)piperazin-1-yl]propan-1-one
CID 51336494
(4-pyrazol-1-ylphenyl)-[4-(quinolin-8-ylmethyl)piperazin-1-yl]methanone
CID 16623005
2-naphthalen-1-yl-N-[2-oxo-2-[4-(quinolin-8-ylmethyl)piperazin-1-yl]ethyl]acetamide
CID 16623035

Frequently Asked Questions

What is the IUPAC name of [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone?
The IUPAC name of [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone (CID 55536453) is [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone?
The canonical SMILES for [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone is O=C(c1ccccc1SCc1cscn1)N1CCN(Cc2cccc3cccnc23)CC1.
What is the InChIKey of [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone?
The InChIKey is CVGNTPSZDUBYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4OS2/c30-25(22-8-1-2-9-23(22)32-17-21-16-31-18-27-21)29-13-11-28(12-14-29)15-20-6-3-5-19-7-4-10-26-24(19)20/h1-10,16,18H,11-15,17H2.
What are the key properties of [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone?
[4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone has a molecular weight of 460.63 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(quinolin-8-ylmethyl)piperazin-1-yl]-[2-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 55536453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).