N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

C25H28F2N4O2S — CID 171407424

IUPACN-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCCOCC(C)(c1ccccc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C25H28F2N4O2S/c1-3-33-16-25(2,17-7-5-4-6-8-17)21-15-34-24(29-21)30-23(32)22-19(26)13-18(14-20(22)27)31-11-9-28-10-12-31/h4-8,13-15,28H,3,9-12,16H2,1-2H3,(H,29,30,32)
InChIKeyRUBHVTBVIQGKRT-UHFFFAOYSA-N
MW486.59 g/mol
LogP4.43
Rot. Bonds8

About N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407424) has the molecular formula C25H28F2N4O2S and a molecular weight of 486.59 g/mol. Its IUPAC name is N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407424
Molecular FormulaC25H28F2N4O2S
Molecular Weight486.59 g/mol
Exact Mass486.19
IUPAC NameN-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCCOCC(C)(c1ccccc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1
InChIInChI=1S/C25H28F2N4O2S/c1-3-33-16-25(2,17-7-5-4-6-8-17)21-15-34-24(29-21)30-23(32)22-19(26)13-18(14-20(22)27)31-11-9-28-10-12-31/h4-8,13-15,28H,3,9-12,16H2,1-2H3,(H,29,30,32)
InChIKeyRUBHVTBVIQGKRT-UHFFFAOYSA-N
XLogP4.43
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.59
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407424) is N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is CCOCC(C)(c1ccccc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1.
What is the InChIKey of N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is RUBHVTBVIQGKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4O2S/c1-3-33-16-25(2,17-7-5-4-6-8-17)21-15-34-24(29-21)30-23(32)22-19(26)13-18(14-20(22)27)31-11-9-28-10-12-31/h4-8,13-15,28H,3,9-12,16H2,1-2H3,(H,29,30,32).
What are the key properties of N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide has a molecular weight of 486.59 g/mol, XLogP of 4.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-ethoxy-2-phenylpropan-2-yl)-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).