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

C24H21ClF2N4OS — CID 171407532

IUPACN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)ccc(N3CCNCC3)c2F)n1
InChIInChI=1S/C24H21ClF2N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)19-14-33-23(29-19)30-22(32)20-17(26)8-9-18(21(20)27)31-12-10-28-11-13-31/h1,4-9,14,28H,10-13H2,2H3,(H,29,30,32)
InChIKeySRKUODGOQJCRMM-UHFFFAOYSA-N
MW486.98 g/mol
LogP4.68
Rot. Bonds5

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

N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide (PubChem CID 171407532) has the molecular formula C24H21ClF2N4OS and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
PubChem CID171407532
Molecular FormulaC24H21ClF2N4OS
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)ccc(N3CCNCC3)c2F)n1
InChIInChI=1S/C24H21ClF2N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)19-14-33-23(29-19)30-22(32)20-17(26)8-9-18(21(20)27)31-12-10-28-11-13-31/h1,4-9,14,28H,10-13H2,2H3,(H,29,30,32)
InChIKeySRKUODGOQJCRMM-UHFFFAOYSA-N
XLogP4.68
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.98
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

CID 42643070
CID 42643070
CID 172445465
CID 172445465
CID 71617416
CID 71617416
CID 171407366
CID 171407366
CID 171407370
CID 171407370
CID 171407377
CID 171407377
CID 171407382
CID 171407382
CID 171407384
CID 171407384
CID 171407411
CID 171407411
CID 171407425
CID 171407425
CID 171407433
CID 171407433
CID 171407435
CID 171407435

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide (CID 171407532) is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)ccc(N3CCNCC3)c2F)n1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide?
The InChIKey is SRKUODGOQJCRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4OS/c1-3-24(2,15-4-6-16(25)7-5-15)19-14-33-23(29-19)30-22(32)20-17(26)8-9-18(21(20)27)31-12-10-28-11-13-31/h1,4-9,14,28H,10-13H2,2H3,(H,29,30,32).
What are the key properties of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide?
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide has a molecular weight of 486.98 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-3-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).