N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide

C17H22N4O4S — CID 124806194

IUPACN-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide
SMILESCc1ccccc1OCC(=O)N1Cc2cncn2[C@H](CNS(C)(=O)=O)C1
InChIInChI=1S/C17H22N4O4S/c1-13-5-3-4-6-16(13)25-11-17(22)20-9-14-7-18-12-21(14)15(10-20)8-19-26(2,23)24/h3-7,12,15,19H,8-11H2,1-2H3/t15-/m1/s1
InChIKeyCJVMGSUITKFJCT-OAHLLOKOSA-N
MW378.45 g/mol
LogP0.70
Rot. Bonds6

About N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide

N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide (PubChem CID 124806194) has the molecular formula C17H22N4O4S and a molecular weight of 378.45 g/mol. Its IUPAC name is N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide
PubChem CID124806194
Molecular FormulaC17H22N4O4S
Molecular Weight378.45 g/mol
Exact Mass378.14
IUPAC NameN-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide
SMILESCc1ccccc1OCC(=O)N1Cc2cncn2[C@H](CNS(C)(=O)=O)C1
InChIInChI=1S/C17H22N4O4S/c1-13-5-3-4-6-16(13)25-11-17(22)20-9-14-7-18-12-21(14)15(10-20)8-19-26(2,23)24/h3-7,12,15,19H,8-11H2,1-2H3/t15-/m1/s1
InChIKeyCJVMGSUITKFJCT-OAHLLOKOSA-N
XLogP0.70
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methylphenoxy)-1-(3-pyridin-2-yloxyazetidin-1-yl)ethanone
CID 122247163
2-(2-methylphenoxy)-1-[3-[(6-methyl-2-pyridinyl)oxy]azetidin-1-yl]ethanone
CID 122249550
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
2-(2-methylphenoxy)-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 110712810
N-[[(7S)-5-(2-pyridin-2-ylacetyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]methyl]methanesulfonamide
CID 124783317
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 110366114
1-[(5S)-5-(diethylaminomethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-2-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 124824224
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
N,N-diethyl-4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxamide
CID 110366149
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
2-(2-methylphenoxy)-1-[2-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 154830904

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide (CID 124806194) is N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide is Cc1ccccc1OCC(=O)N1Cc2cncn2[C@H](CNS(C)(=O)=O)C1.
What is the InChIKey of N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide?
The InChIKey is CJVMGSUITKFJCT-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H22N4O4S/c1-13-5-3-4-6-16(13)25-11-17(22)20-9-14-7-18-12-21(14)15(10-20)8-19-26(2,23)24/h3-7,12,15,19H,8-11H2,1-2H3/t15-/m1/s1.
What are the key properties of N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide?
N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide has a molecular weight of 378.45 g/mol, XLogP of 0.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-7-[2-(2-methylphenoxy)acetyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 124806194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).