[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol

C23H20F3N3OS — CID 90912093

IUPAC[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol
SMILESOCc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-15(4-8-19)2-1-10-28-22-29-20(14-30)21(31-22)17-5-6-18-13-27-11-9-16(18)12-17/h3-9,11-13,30H,1-2,10,14H2,(H,28,29)
InChIKeyLRHGOZVNRLJGQA-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.91
Rot. Bonds7

About [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol

[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol (PubChem CID 90912093) has the molecular formula C23H20F3N3OS and a molecular weight of 443.49 g/mol. Its IUPAC name is [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol
PubChem CID90912093
Molecular FormulaC23H20F3N3OS
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Name[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol
SMILESOCc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1
InChIInChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-15(4-8-19)2-1-10-28-22-29-20(14-30)21(31-22)17-5-6-18-13-27-11-9-16(18)12-17/h3-9,11-13,30H,1-2,10,14H2,(H,28,29)
InChIKeyLRHGOZVNRLJGQA-UHFFFAOYSA-N
XLogP5.91
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.91
H-Bond Donors ≤ 52
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 [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol?
The IUPAC name of [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol (CID 90912093) is [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol is OCc1nc(NCCCc2ccc(C(F)(F)F)cc2)sc1-c1ccc2cnccc2c1.
What is the InChIKey of [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol?
The InChIKey is LRHGOZVNRLJGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3OS/c24-23(25,26)19-7-3-15(4-8-19)2-1-10-28-22-29-20(14-30)21(31-22)17-5-6-18-13-27-11-9-16(18)12-17/h3-9,11-13,30H,1-2,10,14H2,(H,28,29).
What are the key properties of [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol?
[5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol has a molecular weight of 443.49 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-isoquinolin-6-yl-2-[3-[4-(trifluoromethyl)phenyl]propylamino]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 90912093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).