2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid

C15H17N3O2S — CID 15988348

IUPAC2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C15H17N3O2S/c19-13(20)10-21-15-14(18-8-4-1-5-9-18)16-11-6-2-3-7-12(11)17-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyMRNOFQJGDRCMDE-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.80
Rot. Bonds4

About 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid

2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid (PubChem CID 15988348) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid
PubChem CID15988348
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC Name2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid
SMILESO=C(O)CSc1nc2ccccc2nc1N1CCCCC1
InChIInChI=1S/C15H17N3O2S/c19-13(20)10-21-15-14(18-8-4-1-5-9-18)16-11-6-2-3-7-12(11)17-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20)
InChIKeyMRNOFQJGDRCMDE-UHFFFAOYSA-N
XLogP2.80
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid?
The IUPAC name of 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid (CID 15988348) is 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid?
The canonical SMILES for 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid is O=C(O)CSc1nc2ccccc2nc1N1CCCCC1.
What is the InChIKey of 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid?
The InChIKey is MRNOFQJGDRCMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S/c19-13(20)10-21-15-14(18-8-4-1-5-9-18)16-11-6-2-3-7-12(11)17-15/h2-3,6-7H,1,4-5,8-10H2,(H,19,20).
What are the key properties of 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid?
2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid has a molecular weight of 303.39 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-piperidin-1-ylquinoxalin-2-yl)sulfanylacetic acid is sourced from PubChem (CID 15988348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).