6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline

C14H16N4O2S — CID 97178149

IUPAC6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(SC[C@H]3CCCNC3)cnc2c1
InChIInChI=1S/C14H16N4O2S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)21-9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-/m0/s1
InChIKeyYNEXSHNMIZXUFC-JTQLQIEISA-N
MW304.38 g/mol
LogP2.63
Rot. Bonds4

About 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline

6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline (PubChem CID 97178149) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline.

Molecular Properties

Compound Name6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
PubChem CID97178149
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(SC[C@H]3CCCNC3)cnc2c1
InChIInChI=1S/C14H16N4O2S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)21-9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-/m0/s1
InChIKeyYNEXSHNMIZXUFC-JTQLQIEISA-N
XLogP2.63
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3R)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178445
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
5-nitro-2-[[(3R)-piperidin-3-yl]methylsulfanyl]-1,3-benzothiazole
CID 97178100
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
5-nitro-2-(pyrrolidin-3-ylmethylsulfanyl)-1,3-benzoxazole
CID 71636136
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
N-methyl-6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71641222
6-nitro-N-[(3S)-pyrrolidin-3-yl]quinoxalin-2-amine;hydrochloride
CID 71635770

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline?
The IUPAC name of 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline (CID 97178149) is 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline.
What is the SMILES notation for 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline?
The canonical SMILES for 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline is O=[N+]([O-])c1ccc2nc(SC[C@H]3CCCNC3)cnc2c1.
What is the InChIKey of 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline?
The InChIKey is YNEXSHNMIZXUFC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-18(20)11-3-4-12-13(6-11)16-8-14(17-12)21-9-10-2-1-5-15-7-10/h3-4,6,8,10,15H,1-2,5,7,9H2/t10-/m0/s1.
What are the key properties of 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline?
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline has a molecular weight of 304.38 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline is sourced from PubChem (CID 97178149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).