(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

C22H19F3N4S — CID 23654922

IUPAC(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)12-28-21-29-13-20(30-21)16-3-4-17-11-27-8-7-15(17)10-16/h1-8,10-11,13,19H,9,12,26H2,(H,28,29)/t19-/m0/s1
InChIKeyRUQPVADMLMMXDR-IBGZPJMESA-N
MW428.48 g/mol
LogP5.36
Rot. Bonds6

About (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 23654922) has the molecular formula C22H19F3N4S and a molecular weight of 428.48 g/mol. Its IUPAC name is (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID23654922
Molecular FormulaC22H19F3N4S
Molecular Weight428.48 g/mol
Exact Mass428.13
IUPAC Name(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)12-28-21-29-13-20(30-21)16-3-4-17-11-27-8-7-15(17)10-16/h1-8,10-11,13,19H,9,12,26H2,(H,28,29)/t19-/m0/s1
InChIKeyRUQPVADMLMMXDR-IBGZPJMESA-N
XLogP5.36
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine 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 (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 23654922) is (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1ncc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is RUQPVADMLMMXDR-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19F3N4S/c23-22(24,25)18-5-1-14(2-6-18)9-19(26)12-28-21-29-13-20(30-21)16-3-4-17-11-27-8-7-15(17)10-16/h1-8,10-11,13,19H,9,12,26H2,(H,28,29)/t19-/m0/s1.
What are the key properties of (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 428.48 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 23654922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).