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

C24H20ClF3N4OS — CID 171407366

IUPACN-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@@](C)(c1ccc(Cl)c(F)c1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H20ClF3N4OS/c1-3-24(2,14-4-5-16(25)17(26)10-14)20-13-34-23(30-20)31-22(33)21-18(27)11-15(12-19(21)28)32-8-6-29-7-9-32/h1,4-5,10-13,29H,6-9H2,2H3,(H,30,31,33)/t24-/m0/s1
InChIKeyVWSGCXVHOOCLFY-DEOSSOPVSA-N
MW504.97 g/mol
LogP4.81
Rot. Bonds5

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

N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407366) has the molecular formula C24H20ClF3N4OS and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407366
Molecular FormulaC24H20ClF3N4OS
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC NameN-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@@](C)(c1ccc(Cl)c(F)c1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H20ClF3N4OS/c1-3-24(2,14-4-5-16(25)17(26)10-14)20-13-34-23(30-20)31-22(33)21-18(27)11-15(12-19(21)28)32-8-6-29-7-9-32/h1,4-5,10-13,29H,6-9H2,2H3,(H,30,31,33)/t24-/m0/s1
InChIKeyVWSGCXVHOOCLFY-DEOSSOPVSA-N
XLogP4.81
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407366) is N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is C#C[C@@](C)(c1ccc(Cl)c(F)c1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is VWSGCXVHOOCLFY-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20ClF3N4OS/c1-3-24(2,14-4-5-16(25)17(26)10-14)20-13-34-23(30-20)31-22(33)21-18(27)11-15(12-19(21)28)32-8-6-29-7-9-32/h1,4-5,10-13,29H,6-9H2,2H3,(H,30,31,33)/t24-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide has a molecular weight of 504.97 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).