2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

C24H21F3N4OS — CID 171407433

IUPAC2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H21F3N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)20-14-33-23(29-20)30-22(32)21-18(26)12-17(13-19(21)27)31-10-8-28-9-11-31/h1,4-7,12-14,28H,8-11H2,2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyGCHKYKTYBGOZEG-DEOSSOPVSA-N
MW470.52 g/mol
LogP4.16
Rot. Bonds5

About 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide

2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (PubChem CID 171407433) has the molecular formula C24H21F3N4OS and a molecular weight of 470.52 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
PubChem CID171407433
Molecular FormulaC24H21F3N4OS
Molecular Weight470.52 g/mol
Exact Mass470.14
IUPAC Name2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide
SMILESC#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H21F3N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)20-14-33-23(29-20)30-22(32)21-18(26)12-17(13-19(21)27)31-10-8-28-9-11-31/h1,4-7,12-14,28H,8-11H2,2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyGCHKYKTYBGOZEG-DEOSSOPVSA-N
XLogP4.16
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.16
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-methyl-1,3-thiazol-2-yl)-4-[[2-(trifluoromethyl)anilino]methyl]benzamide
CID 145488956
3-((R)-2-Amino-2-phenyl-ethyl)-1-(2,6-difluoro-benzyl)-6-methyl-5-(2-p-tolylamino-thiazol-4-yl)-1H-pyrimidine-2,4-dione
CID 44394608
[4-[[4-(Aminomethyl)-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49778702
[4-[[4-(1-Amino-2-phenylethyl)-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49789792
4-(anilinomethyl)-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 145987660
4-((4-(1-amino-3-phenylpropyl)thiazol-2-yl)amino)-N-(2-hydroxyethyl)benzamide
CID 46947929
[4-[[4-[1-Amino-2-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 46948324
[4-[[4-[1-Amino-2-(4-fluorophenyl)ethyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49778299
[4-[[4-(1-Amino-2-methylpropyl)-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49778581
[4-[[4-[(Dimethylamino)methyl]-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49778621
1-[4-[[4-[Amino(phenyl)methyl]-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 49778747
[4-[[4-(1-Amino-3-phenylpropyl)-1,3-thiazol-2-yl]amino]phenyl]-phenylmethanone
CID 49786408

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The IUPAC name of 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide (CID 171407433) is 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is C#C[C@@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1.
What is the InChIKey of 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
The InChIKey is GCHKYKTYBGOZEG-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H21F3N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)20-14-33-23(29-20)30-22(32)21-18(26)12-17(13-19(21)27)31-10-8-28-9-11-31/h1,4-7,12-14,28H,8-11H2,2H3,(H,29,30,32)/t24-/m0/s1.
What are the key properties of 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide?
2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide has a molecular weight of 470.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[(2S)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).