N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide

C22H24ClN7O5S — CID 22488911

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24ClN7O5S/c1-36(32,33)29-6-7-30(20-10-19(23)26-22(27-20)28-5-4-24-13-28)16(12-29)9-21(31)25-11-15-2-3-17-18(8-15)35-14-34-17/h2-5,8,10,13,16H,6-7,9,11-12,14H2,1H3,(H,25,31)
InChIKeyWWBAJLPOBSIICA-UHFFFAOYSA-N
MW534.00 g/mol
LogP1.20
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (PubChem CID 22488911) has the molecular formula C22H24ClN7O5S and a molecular weight of 534.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
PubChem CID22488911
Molecular FormulaC22H24ClN7O5S
Molecular Weight534.00 g/mol
Exact Mass533.12
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C22H24ClN7O5S/c1-36(32,33)29-6-7-30(20-10-19(23)26-22(27-20)28-5-4-24-13-28)16(12-29)9-21(31)25-11-15-2-3-17-18(8-15)35-14-34-17/h2-5,8,10,13,16H,6-7,9,11-12,14H2,1H3,(H,25,31)
InChIKeyWWBAJLPOBSIICA-UHFFFAOYSA-N
XLogP1.20
TPSA131.78 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.00
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-butyl-1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 22488517
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-[(4-methoxyphenyl)methyl]piperazin-2-yl]acetamide
CID 22488957
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-(dimethylsulfamoyl)piperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 54038250
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-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)-4-(2-methoxyacetyl)piperazin-2-yl]acetamide
CID 22488239
butan-2-yl 3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22488269
3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(3,4-dichlorophenyl)-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 22488434
2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-octylsulfonylpiperazin-2-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 87794653
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-methoxyethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 22560571
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)piperidin-2-yl]acetamide
CID 22487804

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (CID 22488911) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is CS(=O)(=O)N1CCN(c2cc(Cl)nc(-n3ccnc3)n2)C(CC(=O)NCc2ccc3c(c2)OCO3)C1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The InChIKey is WWBAJLPOBSIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN7O5S/c1-36(32,33)29-6-7-30(20-10-19(23)26-22(27-20)28-5-4-24-13-28)16(12-29)9-21(31)25-11-15-2-3-17-18(8-15)35-14-34-17/h2-5,8,10,13,16H,6-7,9,11-12,14H2,1H3,(H,25,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide has a molecular weight of 534.00 g/mol, XLogP of 1.20, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(6-chloro-2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 22488911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).