2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione

C25H25N5O2S — CID 55860170

IUPAC2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3nn(CN4CCCC(c5nc6ccccc6o5)C4)c(=S)n3c2c1
InChIInChI=1S/C25H25N5O2S/c1-16-12-23-27-29(25(33)30(23)21-13-18(31-2)9-10-19(16)21)15-28-11-5-6-17(14-28)24-26-20-7-3-4-8-22(20)32-24/h3-4,7-10,12-13,17H,5-6,11,14-15H2,1-2H3
InChIKeyLJOIUXQPDWVUIW-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.31
Rot. Bonds4

About 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione

2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione (PubChem CID 55860170) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione.

Molecular Properties

Compound Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
PubChem CID55860170
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione
SMILESCOc1ccc2c(C)cc3nn(CN4CCCC(c5nc6ccccc6o5)C4)c(=S)n3c2c1
InChIInChI=1S/C25H25N5O2S/c1-16-12-23-27-29(25(33)30(23)21-13-18(31-2)9-10-19(16)21)15-28-11-5-6-17(14-28)24-26-20-7-3-4-8-22(20)32-24/h3-4,7-10,12-13,17H,5-6,11,14-15H2,1-2H3
InChIKeyLJOIUXQPDWVUIW-UHFFFAOYSA-N
XLogP5.31
TPSA60.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The IUPAC name of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione (CID 55860170) is 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione.
What is the SMILES notation for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The canonical SMILES for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione is COc1ccc2c(C)cc3nn(CN4CCCC(c5nc6ccccc6o5)C4)c(=S)n3c2c1.
What is the InChIKey of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
The InChIKey is LJOIUXQPDWVUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-12-23-27-29(25(33)30(23)21-13-18(31-2)9-10-19(16)21)15-28-11-5-6-17(14-28)24-26-20-7-3-4-8-22(20)32-24/h3-4,7-10,12-13,17H,5-6,11,14-15H2,1-2H3.
What are the key properties of 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione?
2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione has a molecular weight of 459.58 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl]-8-methoxy-5-methyl-[1,2,4]triazolo[4,3-a]quinoline-1-thione is sourced from PubChem (CID 55860170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).