N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

C24H20Cl2F2N4OS — CID 171407449

IUPACN-[5-chloro-4-[(2S)-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)c1nc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)sc1Cl
InChIInChI=1S/C24H20Cl2F2N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-21(26)34-23(30-20)31-22(33)19-17(27)12-16(13-18(19)28)32-10-8-29-9-11-32/h1,4-7,12-13,29H,8-11H2,2H3,(H,30,31,33)/t24-/m0/s1
InChIKeyFSVCKSNEGJPVJZ-DEOSSOPVSA-N
MW521.42 g/mol
LogP5.33
Rot. Bonds5

About N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407449) has the molecular formula C24H20Cl2F2N4OS and a molecular weight of 521.42 g/mol. Its IUPAC name is N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407449
Molecular FormulaC24H20Cl2F2N4OS
Molecular Weight521.42 g/mol
Exact Mass520.07
IUPAC NameN-[5-chloro-4-[(2S)-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)c1nc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)sc1Cl
InChIInChI=1S/C24H20Cl2F2N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-21(26)34-23(30-20)31-22(33)19-17(27)12-16(13-18(19)28)32-10-8-29-9-11-32/h1,4-7,12-13,29H,8-11H2,2H3,(H,30,31,33)/t24-/m0/s1
InChIKeyFSVCKSNEGJPVJZ-DEOSSOPVSA-N
XLogP5.33
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.42
LogP ≤ 55.33
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-[5-chloro-4-[(2S)-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-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407449) is N-[5-chloro-4-[(2S)-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-[5-chloro-4-[(2S)-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-[5-chloro-4-[(2S)-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)c1nc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)sc1Cl.
What is the InChIKey of N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is FSVCKSNEGJPVJZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20Cl2F2N4OS/c1-3-24(2,14-4-6-15(25)7-5-14)20-21(26)34-23(30-20)31-22(33)19-17(27)12-16(13-18(19)28)32-10-8-29-9-11-32/h1,4-7,12-13,29H,8-11H2,2H3,(H,30,31,33)/t24-/m0/s1.
What are the key properties of N-[5-chloro-4-[(2S)-2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[5-chloro-4-[(2S)-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 521.42 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[(2S)-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 171407449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).