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

C24H21ClF2N4OS — CID 171407446

IUPACN-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H21ClF2N4OS/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-/m1/s1
InChIKeyANRFSQHHAOCNIN-XMMPIXPASA-N
MW486.98 g/mol
LogP4.68
Rot. Bonds5

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

N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407446) has the molecular formula C24H21ClF2N4OS and a molecular weight of 486.98 g/mol. Its IUPAC name is N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407446
Molecular FormulaC24H21ClF2N4OS
Molecular Weight486.98 g/mol
Exact Mass486.11
IUPAC NameN-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESC#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H21ClF2N4OS/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-/m1/s1
InChIKeyANRFSQHHAOCNIN-XMMPIXPASA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407446) is N-[4-[(2R)-2-(4-chlorophenyl)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-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is C#C[C@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1.
What is the InChIKey of N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is ANRFSQHHAOCNIN-XMMPIXPASA-N. The full InChI is InChI=1S/C24H21ClF2N4OS/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-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-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-[(2R)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).