4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C21H25F3N4O2S — CID 89016177

IUPAC4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCCNCC(F)(F)F)ccc12
InChIInChI=1S/C21H25F3N4O2S/c1-4-29-19-10-17(18-11-31-20(28-18)26-13(2)3)27-16-9-14(5-6-15(16)19)30-8-7-25-12-21(22,23)24/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H,26,28)
InChIKeyOCPKEIMNHQVPMQ-UHFFFAOYSA-N
MW454.52 g/mol
LogP5.11
Rot. Bonds10

About 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine

4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 89016177) has the molecular formula C21H25F3N4O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID89016177
Molecular FormulaC21H25F3N4O2S
Molecular Weight454.52 g/mol
Exact Mass454.17
IUPAC Name4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCCNCC(F)(F)F)ccc12
InChIInChI=1S/C21H25F3N4O2S/c1-4-29-19-10-17(18-11-31-20(28-18)26-13(2)3)27-16-9-14(5-6-15(16)19)30-8-7-25-12-21(22,23)24/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H,26,28)
InChIKeyOCPKEIMNHQVPMQ-UHFFFAOYSA-N
XLogP5.11
TPSA68.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 89016177) is 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CCOc1cc(-c2csc(NC(C)C)n2)nc2cc(OCCNCC(F)(F)F)ccc12.
What is the InChIKey of 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is OCPKEIMNHQVPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O2S/c1-4-29-19-10-17(18-11-31-20(28-18)26-13(2)3)27-16-9-14(5-6-15(16)19)30-8-7-25-12-21(22,23)24/h5-6,9-11,13,25H,4,7-8,12H2,1-3H3,(H,26,28).
What are the key properties of 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 454.52 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-ethoxy-7-[2-(2,2,2-trifluoroethylamino)ethoxy]quinolin-2-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 89016177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).