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

C22H25N7O5S — CID 16115899

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCS(=O)(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5
InChIInChI=1S/C22H25N7O5S/c1-35(31,32)28-8-9-29(20-4-5-24-22(26-20)27-7-6-23-14-27)17(13-28)11-21(30)25-12-16-2-3-18-19(10-16)34-15-33-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,25,30)
InChIKeyKPPHWLDGUOOBEH-UHFFFAOYSA-N
MW499.50 g/mol
LogP0.40
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (PubChem CID 16115899) has the molecular formula C22H25N7O5S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
PubChem CID16115899
Molecular FormulaC22H25N7O5S
Molecular Weight499.50 g/mol
Exact Mass499.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide
SMILESCS(=O)(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5
InChIInChI=1S/C22H25N7O5S/c1-35(31,32)28-8-9-29(20-4-5-24-22(26-20)27-7-6-23-14-27)17(13-28)11-21(30)25-12-16-2-3-18-19(10-16)34-15-33-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,25,30)
InChIKeyKPPHWLDGUOOBEH-UHFFFAOYSA-N
XLogP0.40
TPSA140.00 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity843

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

Pyrimidine, 2-(4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl)-, methanesulfonate (1:1)
CID 198284
N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
methyl (3S)-3-{2-[(1,3-benzodioxol-5-ylmethyl)amino]-2-oxoethyl}-4-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 16116169
3-{[(Benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-4-(2-imidazol-1-yl-pyrimidin-4-yl)-piperazine-1-carboxylic acid methyl ester
CID 10390369
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16114993
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-(6-fluoropyridin-2-yl)-2-piperazineacetamide
CID 16115113
Ethyl 2-[3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-4-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-1-yl]acetate
CID 16115114
2-((R)-1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidin-2-yl)-N-(benzo[d][1,3]dioxol-5-ylmethyl)acetamide
CID 16115745
4-(acetyl)-N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-2-piperazineacetamide
CID 16115898
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-methyl-2-piperazineacetamide
CID 16115900
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-4-[(phenylmethoxy)carbonyl]piperazine-2-acetamide
CID 16116046
N-[(1,3-benzodioxol-5-yl)methyl]-1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-2-piperidineacetamide
CID 16116170

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide (CID 16115899) is N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(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-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is CS(=O)(=O)N1CCN(C(C1)CC(=O)NCC2=CC3=C(C=C2)OCO3)C4=NC(=NC=C4)N5C=CN=C5.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
The InChIKey is KPPHWLDGUOOBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O5S/c1-35(31,32)28-8-9-29(20-4-5-24-22(26-20)27-7-6-23-14-27)17(13-28)11-21(30)25-12-16-2-3-18-19(10-16)34-15-33-18/h2-7,10,14,17H,8-9,11-13,15H2,1H3,(H,25,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide has a molecular weight of 499.50 g/mol, XLogP of 0.40, 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-(2-imidazol-1-ylpyrimidin-4-yl)-4-methylsulfonylpiperazin-2-yl]acetamide is sourced from PubChem (CID 16115899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).