N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide

C23H27N7O5S — CID 69349091

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCC(NC(=O)CC1CN(S(C)(=O)=O)CCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N7O5S/c1-16(17-3-4-19-20(11-17)35-15-34-19)26-22(31)12-18-13-29(36(2,32)33)9-10-30(18)21-5-6-25-23(27-21)28-8-7-24-14-28/h3-8,11,14,16,18H,9-10,12-13,15H2,1-2H3,(H,26,31)
InChIKeyJIQQOSZYRHKDMU-UHFFFAOYSA-N
MW513.58 g/mol
LogP1.11
Rot. Bonds7

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (PubChem CID 69349091) has the molecular formula C23H27N7O5S and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
PubChem CID69349091
Molecular FormulaC23H27N7O5S
Molecular Weight513.58 g/mol
Exact Mass513.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCC(NC(=O)CC1CN(S(C)(=O)=O)CCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H27N7O5S/c1-16(17-3-4-19-20(11-17)35-15-34-19)26-22(31)12-18-13-29(36(2,32)33)9-10-30(18)21-5-6-25-23(27-21)28-8-7-24-14-28/h3-8,11,14,16,18H,9-10,12-13,15H2,1-2H3,(H,26,31)
InChIKeyJIQQOSZYRHKDMU-UHFFFAOYSA-N
XLogP1.11
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.58
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

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-[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
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-[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
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
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-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
CID 22488911
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(2-imidazol-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 69348436
3-N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)-1-N-propylpiperazine-1,3-dicarboxamide
CID 69348166
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
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (CID 69349091) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is CC(NC(=O)CC1CN(S(C)(=O)=O)CCN1c1ccnc(-n2ccnc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The InChIKey is JIQQOSZYRHKDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O5S/c1-16(17-3-4-19-20(11-17)35-15-34-19)26-22(31)12-18-13-29(36(2,32)33)9-10-30(18)21-5-6-25-23(27-21)28-8-7-24-14-28/h3-8,11,14,16,18H,9-10,12-13,15H2,1-2H3,(H,26,31).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide has a molecular weight of 513.58 g/mol, XLogP of 1.11, 7 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-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 69349091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).