N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide

C21H19FN4OS — CID 171420383

IUPACN-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide
SMILESC#Cc1cccc2sc(NC(=O)c3c(C)cc(N4CCNCC4)cc3F)nc12
InChIInChI=1S/C21H19FN4OS/c1-3-14-5-4-6-17-19(14)24-21(28-17)25-20(27)18-13(2)11-15(12-16(18)22)26-9-7-23-8-10-26/h1,4-6,11-12,23H,7-10H2,2H3,(H,24,25,27)
InChIKeyUHMBQTBIHPEMPK-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.39
Rot. Bonds3

About N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide

N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide (PubChem CID 171420383) has the molecular formula C21H19FN4OS and a molecular weight of 394.48 g/mol. Its IUPAC name is N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide
PubChem CID171420383
Molecular FormulaC21H19FN4OS
Molecular Weight394.48 g/mol
Exact Mass394.13
IUPAC NameN-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide
SMILESC#Cc1cccc2sc(NC(=O)c3c(C)cc(N4CCNCC4)cc3F)nc12
InChIInChI=1S/C21H19FN4OS/c1-3-14-5-4-6-17-19(14)24-21(28-17)25-20(27)18-13(2)11-15(12-16(18)22)26-9-7-23-8-10-26/h1,4-6,11-12,23H,7-10H2,2H3,(H,24,25,27)
InChIKeyUHMBQTBIHPEMPK-UHFFFAOYSA-N
XLogP3.39
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide 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

N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide
CID 171420392
2,6-dichloro-N-(4,5-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 35591092
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
CID 175620616
N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide
CID 87622644
2,6-difluoro-N-(6-fluoro-8-methoxyquinolin-2-yl)-4-piperazin-1-ylbenzamide
CID 171744619
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7193186
5-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 47293501
N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
CID 171407869
N-(4-fluoro-1,3-benzothiazol-2-yl)-4-methyl-3-nitrobenzamide
CID 53269035
5-(difluoromethyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-1H-pyrazole-3-carboxamide
CID 134711901
N-(4-cyano-1,3-benzothiazol-2-yl)benzamide
CID 134128549

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide?
The IUPAC name of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide (CID 171420383) is N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide is C#Cc1cccc2sc(NC(=O)c3c(C)cc(N4CCNCC4)cc3F)nc12.
What is the InChIKey of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide?
The InChIKey is UHMBQTBIHPEMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4OS/c1-3-14-5-4-6-17-19(14)24-21(28-17)25-20(27)18-13(2)11-15(12-16(18)22)26-9-7-23-8-10-26/h1,4-6,11-12,23H,7-10H2,2H3,(H,24,25,27).
What are the key properties of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide?
N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide has a molecular weight of 394.48 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171420383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).