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

C24H36N4O4S — CID 57403391

IUPACN-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-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]2CCN(CC(C)C)CC2(C)C)cc1
InChIInChI=1S/C24H36N4O4S/c1-17(2)15-27-12-10-21(24(4,5)16-27)26-22(29)14-20-23(30)25-11-13-28(20)33(31,32)19-8-6-18(3)7-9-19/h6-9,11,13,17,20-21H,10,12,14-16H2,1-5H3,(H,25,30)(H,26,29)/t20-,21+/m1/s1
InChIKeyUMDGFHBWRODRDH-RTWAWAEBSA-N
MW476.64 g/mol
LogP2.22
Rot. Bonds7

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

N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 57403391) has the molecular formula C24H36N4O4S and a molecular weight of 476.64 g/mol. Its IUPAC name is N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID57403391
Molecular FormulaC24H36N4O4S
Molecular Weight476.64 g/mol
Exact Mass476.25
IUPAC NameN-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-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]2CCN(CC(C)C)CC2(C)C)cc1
InChIInChI=1S/C24H36N4O4S/c1-17(2)15-27-12-10-21(24(4,5)16-27)26-22(29)14-20-23(30)25-11-13-28(20)33(31,32)19-8-6-18(3)7-9-19/h6-9,11,13,17,20-21H,10,12,14-16H2,1-5H3,(H,25,30)(H,26,29)/t20-,21+/m1/s1
InChIKeyUMDGFHBWRODRDH-RTWAWAEBSA-N
XLogP2.22
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 57403391) is N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-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-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-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]2CCN(CC(C)C)CC2(C)C)cc1.
What is the InChIKey of N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is UMDGFHBWRODRDH-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H36N4O4S/c1-17(2)15-27-12-10-21(24(4,5)16-27)26-22(29)14-20-23(30)25-11-13-28(20)33(31,32)19-8-6-18(3)7-9-19/h6-9,11,13,17,20-21H,10,12,14-16H2,1-5H3,(H,25,30)(H,26,29)/t20-,21+/m1/s1.
What are the key properties of N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 476.64 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-3,3-dimethyl-1-(2-methylpropyl)piperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 57403391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).