4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole

C21H26N2OS — CID 5272770

IUPAC4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole
SMILESCc1csc(CCCCCCCOc2cc(C)nc3ccccc23)n1
InChIInChI=1S/C21H26N2OS/c1-16-14-20(18-10-7-8-11-19(18)22-16)24-13-9-5-3-4-6-12-21-23-17(2)15-25-21/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3
InChIKeyDZJZNOUNBGESHV-UHFFFAOYSA-N
MW354.52 g/mol
LogP5.88
Rot. Bonds9

About 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole

4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole (PubChem CID 5272770) has the molecular formula C21H26N2OS and a molecular weight of 354.52 g/mol. Its IUPAC name is 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole.

Molecular Properties

Compound Name4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole
PubChem CID5272770
Molecular FormulaC21H26N2OS
Molecular Weight354.52 g/mol
Exact Mass354.18
IUPAC Name4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole
SMILESCc1csc(CCCCCCCOc2cc(C)nc3ccccc23)n1
InChIInChI=1S/C21H26N2OS/c1-16-14-20(18-10-7-8-11-19(18)22-16)24-13-9-5-3-4-6-12-21-23-17(2)15-25-21/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3
InChIKeyDZJZNOUNBGESHV-UHFFFAOYSA-N
XLogP5.88
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole?
The IUPAC name of 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole (CID 5272770) is 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole.
What is the SMILES notation for 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole?
The canonical SMILES for 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole is Cc1csc(CCCCCCCOc2cc(C)nc3ccccc23)n1.
What is the InChIKey of 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole?
The InChIKey is DZJZNOUNBGESHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2OS/c1-16-14-20(18-10-7-8-11-19(18)22-16)24-13-9-5-3-4-6-12-21-23-17(2)15-25-21/h7-8,10-11,14-15H,3-6,9,12-13H2,1-2H3.
What are the key properties of 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole?
4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole has a molecular weight of 354.52 g/mol, XLogP of 5.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[7-(2-methylquinolin-4-yl)oxyheptyl]-1,3-thiazole is sourced from PubChem (CID 5272770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).