N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide

C18H24N6O2S — CID 146329643

IUPACN-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
SMILESC[C@H]1C[C@@H](NCCNS(C)(=O)=O)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H24N6O2S/c1-13-9-15(20-7-8-23-27(2,25)26)12-24(11-13)16-4-3-14(10-19)17-18(16)22-6-5-21-17/h3-6,13,15,20,23H,7-9,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyUSKVGIRUUCFSGY-DZGCQCFKSA-N
MW388.50 g/mol
LogP0.86
Rot. Bonds6

About N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide

N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide (PubChem CID 146329643) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
PubChem CID146329643
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC NameN-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide
SMILESC[C@H]1C[C@@H](NCCNS(C)(=O)=O)CN(c2ccc(C#N)c3nccnc23)C1
InChIInChI=1S/C18H24N6O2S/c1-13-9-15(20-7-8-23-27(2,25)26)12-24(11-13)16-4-3-14(10-19)17-18(16)22-6-5-21-17/h3-6,13,15,20,23H,7-9,11-12H2,1-2H3/t13-,15+/m0/s1
InChIKeyUSKVGIRUUCFSGY-DZGCQCFKSA-N
XLogP0.86
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide (CID 146329643) is N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide is C[C@H]1C[C@@H](NCCNS(C)(=O)=O)CN(c2ccc(C#N)c3nccnc23)C1.
What is the InChIKey of N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide?
The InChIKey is USKVGIRUUCFSGY-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-13-9-15(20-7-8-23-27(2,25)26)12-24(11-13)16-4-3-14(10-19)17-18(16)22-6-5-21-17/h3-6,13,15,20,23H,7-9,11-12H2,1-2H3/t13-,15+/m0/s1.
What are the key properties of N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide?
N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide has a molecular weight of 388.50 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R,5S)-1-(8-cyanoquinoxalin-5-yl)-5-methylpiperidin-3-yl]amino]ethyl]methanesulfonamide is sourced from PubChem (CID 146329643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).