N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

C25H32N8O5S — CID 69348930

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(S(=O)(=O)N(C)C)CC2CC(=O)NC(C)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C25H32N8O5S/c1-17-11-23(29-25(27-17)31-8-7-26-15-31)33-10-9-32(39(35,36)30(3)4)14-20(33)13-24(34)28-18(2)19-5-6-21-22(12-19)38-16-37-21/h5-8,11-12,15,18,20H,9-10,13-14,16H2,1-4H3,(H,28,34)
InChIKeyIIVZOMSNZOOMOG-UHFFFAOYSA-N
MW556.65 g/mol
LogP1.26
Rot. Bonds8

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (PubChem CID 69348930) has the molecular formula C25H32N8O5S and a molecular weight of 556.65 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
PubChem CID69348930
Molecular FormulaC25H32N8O5S
Molecular Weight556.65 g/mol
Exact Mass556.22
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
SMILESCc1cc(N2CCN(S(=O)(=O)N(C)C)CC2CC(=O)NC(C)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1
InChIInChI=1S/C25H32N8O5S/c1-17-11-23(29-25(27-17)31-8-7-26-15-31)33-10-9-32(39(35,36)30(3)4)14-20(33)13-24(34)28-18(2)19-5-6-21-22(12-19)38-16-37-21/h5-8,11-12,15,18,20H,9-10,13-14,16H2,1-4H3,(H,28,34)
InChIKeyIIVZOMSNZOOMOG-UHFFFAOYSA-N
XLogP1.26
TPSA135.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.65
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488388
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 69349091
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-butyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 69348632
2-[4-acetyl-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 69348888
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(pyridine-3-carbonyl)piperazin-2-yl]acetamide
CID 69348448
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-(3-methylbutanoyl)piperazin-2-yl]acetamide
CID 69348440
N-(benzenesulfonyl)-3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 18459824
N-[1-(4-chlorophenyl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 69347520
3-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 69347598
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-methylpiperazin-2-yl]acetamide
CID 22488841
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 87794603
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide (CID 69348930) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is Cc1cc(N2CCN(S(=O)(=O)N(C)C)CC2CC(=O)NC(C)c2ccc3c(c2)OCO3)nc(-n2ccnc2)n1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
The InChIKey is IIVZOMSNZOOMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O5S/c1-17-11-23(29-25(27-17)31-8-7-26-15-31)33-10-9-32(39(35,36)30(3)4)14-20(33)13-24(34)28-18(2)19-5-6-21-22(12-19)38-16-37-21/h5-8,11-12,15,18,20H,9-10,13-14,16H2,1-4H3,(H,28,34).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide has a molecular weight of 556.65 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(dimethylsulfamoyl)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperazin-2-yl]acetamide is sourced from PubChem (CID 69348930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).