N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide

C21H18F2N4OS — CID 171420392

IUPACN-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide
SMILESC#Cc1cccc2sc(NC(=O)c3c(F)cc(N4CCNC[C@@H]4C)cc3F)nc12
InChIInChI=1S/C21H18F2N4OS/c1-3-13-5-4-6-17-19(13)25-21(29-17)26-20(28)18-15(22)9-14(10-16(18)23)27-8-7-24-11-12(27)2/h1,4-6,9-10,12,24H,7-8,11H2,2H3,(H,25,26,28)/t12-/m0/s1
InChIKeyZEBLEKYINDUFEX-LBPRGKRZSA-N
MW412.47 g/mol
LogP3.61
Rot. Bonds3

About N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide

N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide (PubChem CID 171420392) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide
PubChem CID171420392
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC NameN-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide
SMILESC#Cc1cccc2sc(NC(=O)c3c(F)cc(N4CCNC[C@@H]4C)cc3F)nc12
InChIInChI=1S/C21H18F2N4OS/c1-3-13-5-4-6-17-19(13)25-21(29-17)26-20(28)18-15(22)9-14(10-16(18)23)27-8-7-24-11-12(27)2/h1,4-6,9-10,12,24H,7-8,11H2,2H3,(H,25,26,28)/t12-/m0/s1
InChIKeyZEBLEKYINDUFEX-LBPRGKRZSA-N
XLogP3.61
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-ethynyl-1,3-benzothiazol-2-yl)-2-fluoro-6-methyl-4-piperazin-1-ylbenzamide
CID 171420383
2,6-difluoro-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide
CID 7615215
2-fluoro-4-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 99909361
3-fluoro-N-methyl-5-[(2R)-2-methylpiperazin-1-yl]pyridine-2-carboxamide
CID 167179068
N-(4-methoxy-1,3-benzothiazol-2-yl)piperidine-4-carboxamide;hydrochloride
CID 119271366
3-[(2S)-2-methylpiperazin-1-yl]benzoic acid
CID 45073187
(2R)-1-[3-(2,6-difluorophenyl)-5-fluorophenyl]-2-methylpiperazine
CID 59822611
2-chloro-6-fluoro-N-[6-[(4-methylpiperidin-1-yl)methyl]-1,3-benzothiazol-2-yl]benzamide
CID 108737927
N-(4-cyano-1,3-benzothiazol-2-yl)benzamide
CID 134128549
N-[2-fluoro-4-[2-hydroxy-3-[3-[(2R)-2-methylpiperazin-1-yl]phenyl]phenyl]phenyl]acetamide
CID 166166341
1-(6-fluoro-2-pyridinyl)-2-methylpiperazine
CID 82670139
N-[4-(trifluoromethyl)-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
CID 121028824

Frequently Asked Questions

What is the IUPAC name of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide?
The IUPAC name of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide (CID 171420392) is N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide.
What is the SMILES notation for N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide?
The canonical SMILES for N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide is C#Cc1cccc2sc(NC(=O)c3c(F)cc(N4CCNC[C@@H]4C)cc3F)nc12.
What is the InChIKey of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide?
The InChIKey is ZEBLEKYINDUFEX-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-3-13-5-4-6-17-19(13)25-21(29-17)26-20(28)18-15(22)9-14(10-16(18)23)27-8-7-24-11-12(27)2/h1,4-6,9-10,12,24H,7-8,11H2,2H3,(H,25,26,28)/t12-/m0/s1.
What are the key properties of N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide?
N-(4-ethynyl-1,3-benzothiazol-2-yl)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide has a molecular weight of 412.47 g/mol, XLogP of 3.61, 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)-2,6-difluoro-4-[(2S)-2-methylpiperazin-1-yl]benzamide is sourced from PubChem (CID 171420392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).