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

C23H22ClF3N4OS — CID 175620616

IUPACN-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCC(C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22ClF3N4OS/c1-23(2,15-4-3-13(24)9-16(15)25)19-12-33-22(29-19)30-21(32)20-17(26)10-14(11-18(20)27)31-7-5-28-6-8-31/h3-4,9-12,28H,5-8H2,1-2H3,(H,29,30,32)
InChIKeyHMPRVGNYTOJWII-UHFFFAOYSA-N
MW494.97 g/mol
LogP5.20
Rot. Bonds5

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

N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 175620616) has the molecular formula C23H22ClF3N4OS and a molecular weight of 494.97 g/mol. Its IUPAC name is N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID175620616
Molecular FormulaC23H22ClF3N4OS
Molecular Weight494.97 g/mol
Exact Mass494.12
IUPAC NameN-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCC(C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F
InChIInChI=1S/C23H22ClF3N4OS/c1-23(2,15-4-3-13(24)9-16(15)25)19-12-33-22(29-19)30-21(32)20-17(26)10-14(11-18(20)27)31-7-5-28-6-8-31/h3-4,9-12,28H,5-8H2,1-2H3,(H,29,30,32)
InChIKeyHMPRVGNYTOJWII-UHFFFAOYSA-N
XLogP5.20
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.97
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 175620616) is N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is CC(C)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)c1ccc(Cl)cc1F.
What is the InChIKey of N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is HMPRVGNYTOJWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N4OS/c1-23(2,15-4-3-13(24)9-16(15)25)19-12-33-22(29-19)30-21(32)20-17(26)10-14(11-18(20)27)31-7-5-28-6-8-31/h3-4,9-12,28H,5-8H2,1-2H3,(H,29,30,32).
What are the key properties of N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[2-(4-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide has a molecular weight of 494.97 g/mol, XLogP of 5.20, 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-chloro-2-fluorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 175620616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).