2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone

C26H27N3OS — CID 162283221

IUPAC2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
SMILESCc1ncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)s1
InChIInChI=1S/C26H27N3OS/c1-20-27-18-25(31-20)11-10-21-4-3-5-24(16-21)26(30)17-22-6-8-23(9-7-22)19-29-14-12-28(2)13-15-29/h3-9,16,18H,12-15,17,19H2,1-2H3
InChIKeyQMGFXIQQLDKEJF-UHFFFAOYSA-N
MW429.59 g/mol
LogP4.02
Rot. Bonds5

About 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone

2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone (PubChem CID 162283221) has the molecular formula C26H27N3OS and a molecular weight of 429.59 g/mol. Its IUPAC name is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone.

Molecular Properties

Compound Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
PubChem CID162283221
Molecular FormulaC26H27N3OS
Molecular Weight429.59 g/mol
Exact Mass429.19
IUPAC Name2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone
SMILESCc1ncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)s1
InChIInChI=1S/C26H27N3OS/c1-20-27-18-25(31-20)11-10-21-4-3-5-24(16-21)26(30)17-22-6-8-23(9-7-22)19-29-14-12-28(2)13-15-29/h3-9,16,18H,12-15,17,19H2,1-2H3
InChIKeyQMGFXIQQLDKEJF-UHFFFAOYSA-N
XLogP4.02
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-(5,6-dimethylpyridazin-4-yl)ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 159605402
2-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(3H-imidazo[4,5-c]pyridin-7-yl)ethynyl]phenyl]ethanone
CID 159405345
ethane;1-[3-[2-(1H-imidazol-5-yl)ethynyl]phenyl]-2-(3-imidazol-1-ylphenyl)ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone;2-(3-imidazol-1-ylphenyl)-1-[3-[2-(1,3-thiazol-5-yl)ethynyl]phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(1H-pyrazol-4-yl)ethynyl]phenyl]ethanone
CID 162283072
tert-butyl 4-[[4-[2-(3-methylphenyl)-2-oxoethyl]phenyl]methyl]piperazine-1-carboxylate
CID 161306474
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979
1-[3-(2-imidazo[1,2-a]pyrazin-3-ylethynyl)phenyl]-2-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162135707
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 123340829
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[3-(2-pyridin-3-ylethynyl)phenyl]urea
CID 123169078
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
1-methyl-4-[[4-(3-methylphenyl)phenyl]methyl]piperazine
CID 70325548

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone?
The IUPAC name of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone (CID 162283221) is 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone.
What is the SMILES notation for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone?
The canonical SMILES for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone is Cc1ncc(C#Cc2cccc(C(=O)Cc3ccc(CN4CCN(C)CC4)cc3)c2)s1.
What is the InChIKey of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone?
The InChIKey is QMGFXIQQLDKEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS/c1-20-27-18-25(31-20)11-10-21-4-3-5-24(16-21)26(30)17-22-6-8-23(9-7-22)19-29-14-12-28(2)13-15-29/h3-9,16,18H,12-15,17,19H2,1-2H3.
What are the key properties of 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone?
2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone has a molecular weight of 429.59 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[3-[2-(2-methyl-1,3-thiazol-5-yl)ethynyl]phenyl]ethanone is sourced from PubChem (CID 162283221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).