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

C24H25ClF2N4O2S — CID 171407384

IUPACN-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCOC[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H25ClF2N4O2S/c1-24(14-33-2,15-3-5-16(25)6-4-15)20-13-34-23(29-20)30-22(32)21-18(26)11-17(12-19(21)27)31-9-7-28-8-10-31/h3-6,11-13,28H,7-10,14H2,1-2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyIEPJRSOJGFFOHQ-DEOSSOPVSA-N
MW507.01 g/mol
LogP4.69
Rot. Bonds7

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

N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407384) has the molecular formula C24H25ClF2N4O2S and a molecular weight of 507.01 g/mol. Its IUPAC name is N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407384
Molecular FormulaC24H25ClF2N4O2S
Molecular Weight507.01 g/mol
Exact Mass506.14
IUPAC NameN-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCOC[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C24H25ClF2N4O2S/c1-24(14-33-2,15-3-5-16(25)6-4-15)20-13-34-23(29-20)30-22(32)21-18(26)11-17(12-19(21)27)31-9-7-28-8-10-31/h3-6,11-13,28H,7-10,14H2,1-2H3,(H,29,30,32)/t24-/m0/s1
InChIKeyIEPJRSOJGFFOHQ-DEOSSOPVSA-N
XLogP4.69
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.01
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(2-(4-chloro-3-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CID 171407366
2,6-difluoro-N-(4-(2-(4-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-4-(3-(hydroxymethyl)piperazin-1-yl)benzamide
CID 171407370
2,6-difluoro-N-(4-(1-methoxy-2-phenylpropan-2-yl)thiazol-2-yl)-4-(piperazin-1-yl)benzamide
CID 171407374
N-(4-(2-(4-chloro-2-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CID 171407377
N-[4-[1-(4-chlorophenyl)-1-methyl-prop-2-ynyl]thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
CID 171407382
(S)-2,6-difluoro-N-(4-(1-methoxy-2-phenylpropan-2-yl)thiazol-2-yl)-4-(piperazin-1-yl)benzamide
CID 171407406
N-(4-(1-ethoxy-2-phenylpropan-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CID 171407424
N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-4-(3-(hydroxymethyl)piperazin-1-yl)benzamide
CID 171407425
2,6-difluoro-N-(4-(2-(4-fluorophenyl)but-3-yn-2-yl)thiazol-2-yl)-4-(piperazin-1-yl)benzamide
CID 171407433
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
CID 171407435
(R)-N-(4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CID 171407446
(S)-N-(5-chloro-4-(2-(4-chlorophenyl)but-3-yn-2-yl)thiazol-2-yl)-2,6-difluoro-4-(piperazin-1-yl)benzamide
CID 171407449

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407384) is N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-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-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is COC[C@@](C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1.
What is the InChIKey of N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is IEPJRSOJGFFOHQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25ClF2N4O2S/c1-24(14-33-2,15-3-5-16(25)6-4-15)20-13-34-23(29-20)30-22(32)21-18(26)11-17(12-19(21)27)31-9-7-28-8-10-31/h3-6,11-13,28H,7-10,14H2,1-2H3,(H,29,30,32)/t24-/m0/s1.
What are the key properties of N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide has a molecular weight of 507.01 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-2-(4-chlorophenyl)-1-methoxypropan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).