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

C27H40N4O4S — CID 68939374

IUPACN-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-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]2CC[C@H](N3CCC(C)CC3)CC2(C)C)cc1
InChIInChI=1S/C27H40N4O4S/c1-19-5-8-22(9-6-19)36(34,35)31-16-13-28-26(33)23(31)17-25(32)29-24-10-7-21(18-27(24,3)4)30-14-11-20(2)12-15-30/h5-6,8-9,13,16,20-21,23-24H,7,10-12,14-15,17-18H2,1-4H3,(H,28,33)(H,29,32)/t21-,23+,24+/m0/s1
InChIKeyMDPLGXNDVDLUDH-QPTUXGOLSA-N
MW516.71 g/mol
LogP3.14
Rot. Bonds6

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

N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (PubChem CID 68939374) has the molecular formula C27H40N4O4S and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide
PubChem CID68939374
Molecular FormulaC27H40N4O4S
Molecular Weight516.71 g/mol
Exact Mass516.28
IUPAC NameN-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-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]2CC[C@H](N3CCC(C)CC3)CC2(C)C)cc1
InChIInChI=1S/C27H40N4O4S/c1-19-5-8-22(9-6-19)36(34,35)31-16-13-28-26(33)23(31)17-25(32)29-24-10-7-21(18-27(24,3)4)30-14-11-20(2)12-15-30/h5-6,8-9,13,16,20-21,23-24H,7,10-12,14-15,17-18H2,1-4H3,(H,28,33)(H,29,32)/t21-,23+,24+/m0/s1
InChIKeyMDPLGXNDVDLUDH-QPTUXGOLSA-N
XLogP3.14
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-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-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The IUPAC name of N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide (CID 68939374) is N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide.
What is the SMILES notation for N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The canonical SMILES for N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-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]2CC[C@H](N3CCC(C)CC3)CC2(C)C)cc1.
What is the InChIKey of N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
The InChIKey is MDPLGXNDVDLUDH-QPTUXGOLSA-N. The full InChI is InChI=1S/C27H40N4O4S/c1-19-5-8-22(9-6-19)36(34,35)31-16-13-28-26(33)23(31)17-25(32)29-24-10-7-21(18-27(24,3)4)30-14-11-20(2)12-15-30/h5-6,8-9,13,16,20-21,23-24H,7,10-12,14-15,17-18H2,1-4H3,(H,28,33)(H,29,32)/t21-,23+,24+/m0/s1.
What are the key properties of N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide?
N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide has a molecular weight of 516.71 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,4S)-2,2-dimethyl-4-(4-methylpiperidin-1-yl)cyclohexyl]-2-[(3R)-4-(4-methylphenyl)sulfonyl-2-oxo-1,3-dihydropyrazin-3-yl]acetamide is sourced from PubChem (CID 68939374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).