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

C20H28N4O4S — CID 53360054

IUPACN-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)cc1
InChIInChI=1S/C20H28N4O4S/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)/t16-,17+/m1/s1
InChIKeyJXBYFFFIKXBITR-SJORKVTESA-N
MW420.54 g/mol
LogP0.85
Rot. Bonds5

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

N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 53360054) has the molecular formula C20H28N4O4S and a molecular weight of 420.54 g/mol. Its IUPAC name is N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID53360054
Molecular FormulaC20H28N4O4S
Molecular Weight420.54 g/mol
Exact Mass420.18
IUPAC NameN-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)cc1
InChIInChI=1S/C20H28N4O4S/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)/t16-,17+/m1/s1
InChIKeyJXBYFFFIKXBITR-SJORKVTESA-N
XLogP0.85
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 53360054) is N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@H]2CCNCC2(C)C)cc1.
What is the InChIKey of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is JXBYFFFIKXBITR-SJORKVTESA-N. The full InChI is InChI=1S/C20H28N4O4S/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)/t16-,17+/m1/s1.
What are the key properties of N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 420.54 g/mol, XLogP of 0.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 53360054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).