N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride

C20H29ClN4O4S — CID 68938847

IUPACN-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCNCC2(C)C)cc1.Cl
InChIInChI=1S/C20H28N4O4S.ClH/c1-14-4-6-15(7-5-14)29(27,28)24-11-10-22-19(26)16(24)12-18(25)23-17-8-9-21-13-20(17,2)3;/h4-7,10-11,16-17,21H,8-9,12-13H2,1-3H3,(H,22,26)(H,23,25);1H/t16-,17?;/m1./s1
InChIKeyDTYKVTDOZYHVGH-RBMDBAKPSA-N
MW457.00 g/mol
LogP1.27
Rot. Bonds5

About N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride

N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride (PubChem CID 68938847) has the molecular formula C20H29ClN4O4S and a molecular weight of 457.00 g/mol. Its IUPAC name is N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride
PubChem CID68938847
Molecular FormulaC20H29ClN4O4S
Molecular Weight457.00 g/mol
Exact Mass456.16
IUPAC NameN-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCNCC2(C)C)cc1.Cl
InChIInChI=1S/C20H28N4O4S.ClH/c1-14-4-6-15(7-5-14)29(27,28)24-11-10-22-19(26)16(24)12-18(25)23-17-8-9-21-13-20(17,2)3;/h4-7,10-11,16-17,21H,8-9,12-13H2,1-3H3,(H,22,26)(H,23,25);1H/t16-,17?;/m1./s1
InChIKeyDTYKVTDOZYHVGH-RBMDBAKPSA-N
XLogP1.27
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.00
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-4-(2,3-dichlorophenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4S)-3,3-dimethylpiperidin-4-yl]acetamide
CID 57398238
N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68939374
N-[(1R,4S)-4-(4-fluoropiperidin-1-yl)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68942389
2-[(3R)-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(4R)-3,3-dimethylpiperidin-4-yl]acetamide
CID 68945315
N-[(1R,4R)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68941901
N-[(1R,4S)-4-(2,2-dimethylpropylamino)-2,2-dimethylcyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68942333
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
CID 68942179
cis-(1S,2R)-2-[[2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]amino]cyclohexane-1-carboxylic acid
CID 68680085
N-[(4R)-3,3-dimethyl-4-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 69150777
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(8S)-2,6,6-trimethyl-3-oxo-7,8-dihydro-5H-isoquinolin-8-yl]acetamide
CID 68679627
(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11508538
(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 68940797

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride?
The IUPAC name of N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride (CID 68938847) is N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride.
What is the SMILES notation for N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride?
The canonical SMILES for N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)NC2CCNCC2(C)C)cc1.Cl.
What is the InChIKey of N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride?
The InChIKey is DTYKVTDOZYHVGH-RBMDBAKPSA-N. The full InChI is InChI=1S/C20H28N4O4S.ClH/c1-14-4-6-15(7-5-14)29(27,28)24-11-10-22-19(26)16(24)12-18(25)23-17-8-9-21-13-20(17,2)3;/h4-7,10-11,16-17,21H,8-9,12-13H2,1-3H3,(H,22,26)(H,23,25);1H/t16-,17?;/m1./s1.
What are the key properties of N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride?
N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride has a molecular weight of 457.00 g/mol, XLogP of 1.27, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride is sourced from PubChem (CID 68938847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).