4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid

C17H26N4O4S — CID 155388276

IUPAC4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NNC1=C2NC=C(OCCCC(=O)O)N=C2CCC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,18,20,26H,3-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXZGKSGAKMHTOLN-UHFFFAOYSA-N
MW382.49 g/mol
LogP1.83
Rot. Bonds9

About 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid

4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid (PubChem CID 155388276) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid.

Molecular Properties

Compound Name4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid
PubChem CID155388276
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Name4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid
SMILESCC(C)(S)CC(=O)NNC1=C2NC=C(OCCCC(=O)O)N=C2CCC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,18,20,26H,3-9H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyXZGKSGAKMHTOLN-UHFFFAOYSA-N
XLogP1.83
TPSA112.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 51.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid?
The IUPAC name of 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid (CID 155388276) is 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid.
What is the SMILES notation for 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid?
The canonical SMILES for 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid is CC(C)(S)CC(=O)NNC1=C2NC=C(OCCCC(=O)O)N=C2CCC1.
What is the InChIKey of 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid?
The InChIKey is XZGKSGAKMHTOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-17(2,26)9-13(22)21-20-12-6-3-5-11-16(12)18-10-14(19-11)25-8-4-7-15(23)24/h10,18,20,26H,3-9H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid?
4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid has a molecular weight of 382.49 g/mol, XLogP of 1.83, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(3-methyl-3-sulfanylbutanoyl)hydrazinyl]-4,6,7,8-tetrahydroquinoxalin-2-yl]oxy]butanoic acid is sourced from PubChem (CID 155388276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).