4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine

C22H19F3N4S — CID 140542219

IUPAC4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine
SMILESNc1sc(-c2ccc3cnccc3c2)nc1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(27)30-21(29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1
InChIKeyJGKILFXQFIZULQ-SFHVURJKSA-N
MW428.48 g/mol
LogP5.07
Rot. Bonds5

About 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine (PubChem CID 140542219) has the molecular formula C22H19F3N4S and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine
PubChem CID140542219
Molecular FormulaC22H19F3N4S
Molecular Weight428.48 g/mol
Exact Mass428.13
IUPAC Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine
SMILESNc1sc(-c2ccc3cnccc3c2)nc1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(27)30-21(29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1
InChIKeyJGKILFXQFIZULQ-SFHVURJKSA-N
XLogP5.07
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine?
The IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine (CID 140542219) is 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine.
What is the SMILES notation for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine?
The canonical SMILES for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine is Nc1sc(-c2ccc3cnccc3c2)nc1C[C@@H](N)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine?
The InChIKey is JGKILFXQFIZULQ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19F3N4S/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(27)30-21(29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26-27H2/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine?
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine has a molecular weight of 428.48 g/mol, XLogP of 5.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-2-isoquinolin-6-yl-1,3-thiazol-5-amine is sourced from PubChem (CID 140542219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).