(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

C21H30N4O4S — CID 68940797

IUPAC(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(NC(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O4S/c1-15(2)23-17-8-11-24(12-9-17)20(26)14-19-21(27)22-10-13-25(19)30(28,29)18-6-4-16(3)5-7-18/h4-7,10,13,15,17,19,23H,8-9,11-12,14H2,1-3H3,(H,22,27)/t19-/m1/s1
InChIKeyDMNBNKICWULEPI-LJQANCHMSA-N
MW434.56 g/mol
LogP1.33
Rot. Bonds6

About (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one

(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (PubChem CID 68940797) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.

Molecular Properties

Compound Name(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
PubChem CID68940797
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(NC(C)C)CC2)cc1
InChIInChI=1S/C21H30N4O4S/c1-15(2)23-17-8-11-24(12-9-17)20(26)14-19-21(27)22-10-13-25(19)30(28,29)18-6-4-16(3)5-7-18/h4-7,10,13,15,17,19,23H,8-9,11-12,14H2,1-3H3,(H,22,27)/t19-/m1/s1
InChIKeyDMNBNKICWULEPI-LJQANCHMSA-N
XLogP1.33
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(azetidin-1-yl)-2-oxoethyl]-4-(4-methylphenyl)sulfonyl-1,3-dihydropyrazin-2-one
CID 11508538
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
methyl 4-[1-[2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetyl]piperidin-2-yl]benzoate
CID 68681223
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[(3S)-6-oxopiperidin-3-yl]acetamide
CID 68942179
N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
CID 68680007
N-(3,3-dimethylpiperidin-4-yl)-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide;hydrochloride
CID 68938847
2-[4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[2-[4-(piperidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 68678236
(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[(2S)-2-[4-(piperidin-1-ylmethyl)phenyl]piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one
CID 68681355
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
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
2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]-N-[4-(pyridin-4-ylmethyl)phenyl]acetamide
CID 68680120
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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The IUPAC name of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one (CID 68940797) is (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one.
What is the SMILES notation for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The canonical SMILES for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N2CCC(NC(C)C)CC2)cc1.
What is the InChIKey of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
The InChIKey is DMNBNKICWULEPI-LJQANCHMSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(2)23-17-8-11-24(12-9-17)20(26)14-19-21(27)22-10-13-25(19)30(28,29)18-6-4-16(3)5-7-18/h4-7,10,13,15,17,19,23H,8-9,11-12,14H2,1-3H3,(H,22,27)/t19-/m1/s1.
What are the key properties of (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one?
(3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one has a molecular weight of 434.56 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-methylphenyl)sulfonyl-3-[2-oxo-2-[4-(propan-2-ylamino)piperidin-1-yl]ethyl]-1,3-dihydropyrazin-2-one is sourced from PubChem (CID 68940797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).