N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide

C25H29F3N8O5S — CID 22488121

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29F3N8O5S/c1-33(2)42(38,39)36-8-7-34(22-13-21(25(26,27)28)31-24(32-22)35-6-5-29-16-35)15-18(36)12-23(37)30-14-17-3-4-19-20(11-17)41-10-9-40-19/h3-6,11,13,16,18H,7-10,12,14-15H2,1-2H3,(H,30,37)
InChIKeyAVGKTCQLUKYXIE-UHFFFAOYSA-N
MW610.62 g/mol
LogP1.46
Rot. Bonds8

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide (PubChem CID 22488121) has the molecular formula C25H29F3N8O5S and a molecular weight of 610.62 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide
PubChem CID22488121
Molecular FormulaC25H29F3N8O5S
Molecular Weight610.62 g/mol
Exact Mass610.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide
SMILESCN(C)S(=O)(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H29F3N8O5S/c1-33(2)42(38,39)36-8-7-34(22-13-21(25(26,27)28)31-24(32-22)35-6-5-29-16-35)15-18(36)12-23(37)30-14-17-3-4-19-20(11-17)41-10-9-40-19/h3-6,11,13,16,18H,7-10,12,14-15H2,1-2H3,(H,30,37)
InChIKeyAVGKTCQLUKYXIE-UHFFFAOYSA-N
XLogP1.46
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.62
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide (CID 22488121) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide is CN(C)S(=O)(=O)N1CCN(c2cc(C(F)(F)F)nc(-n3ccnc3)n2)CC1CC(=O)NCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide?
The InChIKey is AVGKTCQLUKYXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N8O5S/c1-33(2)42(38,39)36-8-7-34(22-13-21(25(26,27)28)31-24(32-22)35-6-5-29-16-35)15-18(36)12-23(37)30-14-17-3-4-19-20(11-17)41-10-9-40-19/h3-6,11,13,16,18H,7-10,12,14-15H2,1-2H3,(H,30,37).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide has a molecular weight of 610.62 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(dimethylsulfamoyl)-4-[2-imidazol-1-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-2-yl]acetamide is sourced from PubChem (CID 22488121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).