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

C24H20ClF3N4OS — CID 171407377

IUPACN-[4-[(2S)-2-(4-chloro-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@](C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C24H20ClF3N4OS/c1-3-24(2,16-5-4-14(25)10-17(16)26)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
InChIKeyWMODPZSBRQFWFS-DEOSSOPVSA-N
MW504.97 g/mol
LogP4.81
Rot. Bonds5

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

N-[4-[(2S)-2-(4-chloro-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407377) has the molecular formula C24H20ClF3N4OS and a molecular weight of 504.97 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-chloro-2-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-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407377
Molecular FormulaC24H20ClF3N4OS
Molecular Weight504.97 g/mol
Exact Mass504.10
IUPAC NameN-[4-[(2S)-2-(4-chloro-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@](C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C24H20ClF3N4OS/c1-3-24(2,16-5-4-14(25)10-17(16)26)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
InChIKeyWMODPZSBRQFWFS-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-chloro-2-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-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407377) is N-[4-[(2S)-2-(4-chloro-2-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-2-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-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is C#C[C@](C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[4-[(2S)-2-(4-chloro-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is WMODPZSBRQFWFS-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20ClF3N4OS/c1-3-24(2,16-5-4-14(25)10-17(16)26)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-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[(2S)-2-(4-chloro-2-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-2-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).