N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine

C27H28F3N3OS — CID 58791376

IUPACN-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N3OS/c1-2-3-4-5-6-9-14-34-25-13-12-21(16-22(25)27(28,29)30)32-26-33-24(18-35-26)20-15-19-10-7-8-11-23(19)31-17-20/h7-8,10-13,15-18H,2-6,9,14H2,1H3,(H,32,33)
InChIKeyLZGXGWQAYNPPOG-UHFFFAOYSA-N
MW499.60 g/mol
LogP8.86
Rot. Bonds11

About N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine

N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine (PubChem CID 58791376) has the molecular formula C27H28F3N3OS and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
PubChem CID58791376
Molecular FormulaC27H28F3N3OS
Molecular Weight499.60 g/mol
Exact Mass499.19
IUPAC NameN-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F
InChIInChI=1S/C27H28F3N3OS/c1-2-3-4-5-6-9-14-34-25-13-12-21(16-22(25)27(28,29)30)32-26-33-24(18-35-26)20-15-19-10-7-8-11-23(19)31-17-20/h7-8,10-13,15-18H,2-6,9,14H2,1H3,(H,32,33)
InChIKeyLZGXGWQAYNPPOG-UHFFFAOYSA-N
XLogP8.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine (CID 58791376) is N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(-c3cnc4ccccc4c3)cs2)cc1C(F)(F)F.
What is the InChIKey of N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
The InChIKey is LZGXGWQAYNPPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3OS/c1-2-3-4-5-6-9-14-34-25-13-12-21(16-22(25)27(28,29)30)32-26-33-24(18-35-26)20-15-19-10-7-8-11-23(19)31-17-20/h7-8,10-13,15-18H,2-6,9,14H2,1H3,(H,32,33).
What are the key properties of N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine?
N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine has a molecular weight of 499.60 g/mol, XLogP of 8.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-octoxy-3-(trifluoromethyl)phenyl]-4-quinolin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 58791376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).