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

C22H32N4O4S — CID 57396446

IUPACN-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCCN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)C(C)(C)C1
InChIInChI=1S/C22H32N4O4S/c1-5-25-12-10-19(22(3,4)15-25)24-20(27)14-18-21(28)23-11-13-26(18)31(29,30)17-8-6-16(2)7-9-17/h6-9,11,13,18-19H,5,10,12,14-15H2,1-4H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyULSOVDFFPGLDJK-MOPGFXCFSA-N
MW448.59 g/mol
LogP1.58
Rot. Bonds6

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

N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 57396446) has the molecular formula C22H32N4O4S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID57396446
Molecular FormulaC22H32N4O4S
Molecular Weight448.59 g/mol
Exact Mass448.21
IUPAC NameN-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
SMILESCCN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)C(C)(C)C1
InChIInChI=1S/C22H32N4O4S/c1-5-25-12-10-19(22(3,4)15-25)24-20(27)14-18-21(28)23-11-13-26(18)31(29,30)17-8-6-16(2)7-9-17/h6-9,11,13,18-19H,5,10,12,14-15H2,1-4H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1
InChIKeyULSOVDFFPGLDJK-MOPGFXCFSA-N
XLogP1.58
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-ethyl-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)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 57396446) is N-[(4S)-1-ethyl-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)-1-ethyl-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)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is CCN1CC[C@H](NC(=O)C[C@@H]2C(=O)NC=CN2S(=O)(=O)c2ccc(C)cc2)C(C)(C)C1.
What is the InChIKey of N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is ULSOVDFFPGLDJK-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H32N4O4S/c1-5-25-12-10-19(22(3,4)15-25)24-20(27)14-18-21(28)23-11-13-26(18)31(29,30)17-8-6-16(2)7-9-17/h6-9,11,13,18-19H,5,10,12,14-15H2,1-4H3,(H,23,28)(H,24,27)/t18-,19+/m1/s1.
What are the key properties of N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 448.59 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-ethyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 57396446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).