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

C25H36N4O4S — CID 57392941

IUPACN-[(4S)-1-cyclopentyl-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]2CCN(C3CCCC3)CC2(C)C)cc1
InChIInChI=1S/C25H36N4O4S/c1-18-8-10-20(11-9-18)34(32,33)29-15-13-26-24(31)21(29)16-23(30)27-22-12-14-28(17-25(22,2)3)19-6-4-5-7-19/h8-11,13,15,19,21-22H,4-7,12,14,16-17H2,1-3H3,(H,26,31)(H,27,30)/t21-,22+/m1/s1
InChIKeyVFQKNMCEEVBCPG-YADHBBJMSA-N
MW488.65 g/mol
LogP2.50
Rot. Bonds6

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

N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 57392941) has the molecular formula C25H36N4O4S and a molecular weight of 488.65 g/mol. Its IUPAC name is N-[(4S)-1-cyclopentyl-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-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID57392941
Molecular FormulaC25H36N4O4S
Molecular Weight488.65 g/mol
Exact Mass488.25
IUPAC NameN-[(4S)-1-cyclopentyl-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]2CCN(C3CCCC3)CC2(C)C)cc1
InChIInChI=1S/C25H36N4O4S/c1-18-8-10-20(11-9-18)34(32,33)29-15-13-26-24(31)21(29)16-23(30)27-22-12-14-28(17-25(22,2)3)19-6-4-5-7-19/h8-11,13,15,19,21-22H,4-7,12,14,16-17H2,1-3H3,(H,26,31)(H,27,30)/t21-,22+/m1/s1
InChIKeyVFQKNMCEEVBCPG-YADHBBJMSA-N
XLogP2.50
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-1-cyclopentyl-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-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 57392941) is N-[(4S)-1-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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]2CCN(C3CCCC3)CC2(C)C)cc1.
What is the InChIKey of N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is VFQKNMCEEVBCPG-YADHBBJMSA-N. The full InChI is InChI=1S/C25H36N4O4S/c1-18-8-10-20(11-9-18)34(32,33)29-15-13-26-24(31)21(29)16-23(30)27-22-12-14-28(17-25(22,2)3)19-6-4-5-7-19/h8-11,13,15,19,21-22H,4-7,12,14,16-17H2,1-3H3,(H,26,31)(H,27,30)/t21-,22+/m1/s1.
What are the key properties of N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 488.65 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-1-cyclopentyl-3,3-dimethylpiperidin-4-yl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 57392941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).