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

C22H19F3N4S — CID 140541796

IUPAC4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc(C(F)(F)F)cc2)c(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(30-21(27)29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26H2,(H2,27,29)/t18-/m0/s1
InChIKeyFBCMPIXPIKQLDD-SFHVURJKSA-N
MW428.48 g/mol
LogP5.07
Rot. Bonds5

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

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine (PubChem CID 140541796) 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]-5-isoquinolin-6-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
PubChem CID140541796
Molecular FormulaC22H19F3N4S
Molecular Weight428.48 g/mol
Exact Mass428.13
IUPAC Name4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine
SMILESNc1nc(C[C@@H](N)Cc2ccc(C(F)(F)F)cc2)c(-c2ccc3cnccc3c2)s1
InChIInChI=1S/C22H19F3N4S/c23-22(24,25)17-5-1-13(2-6-17)9-18(26)11-19-20(30-21(27)29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26H2,(H2,27,29)/t18-/m0/s1
InChIKeyFBCMPIXPIKQLDD-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

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Related Compounds

4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-3-isoquinolin-6-yl-1,2-oxazol-5-amine
CID 140542224
(2R)-1-N-[4-(4-fluorophenyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647849
4-[(2S)-2-amino-3-(4-chlorophenyl)propyl]-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-amine
CID 140570159
1-[2-[2-[[2-amino-3-[4-(trifluoromethyl)phenyl]propyl]amino]-5-isoquinolin-6-yl-1,3-thiazol-4-yl]ethynyl]cyclopentan-1-ol
CID 76571227
4-[(2S)-2-amino-3-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]-5-(1H-indazol-5-yl)-1,3-thiazol-2-amine
CID 140541794
(2S)-1-N-[4-(2-cyclopent-2-en-1-ylethynyl)-5-isoquinolin-6-yl-1,3-thiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 87647671
(3S)-4-[3-fluoro-4-(trifluoromethyl)phenyl]-1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)butane-1,3-diamine
CID 163482565
(2S)-1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 10247683
1-[(5-isoquinolin-6-yl-3-pyridinyl)oxy]-3-pyridin-4-ylpropan-2-amine
CID 20744862
1-N-(5-quinazolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 67089298
(2S)-1-N-[5-(1,6-naphthyridin-2-yl)-1,3,4-thiadiazol-2-yl]-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 11697668
4-(3,4-difluorophenyl)-5-isoquinolin-6-yl-N-[4-[4-(trifluoromethyl)phenyl]butyl]-1,3-thiazol-2-amine
CID 143508715

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine?
The IUPAC name of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine (CID 140541796) is 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine is Nc1nc(C[C@@H](N)Cc2ccc(C(F)(F)F)cc2)c(-c2ccc3cnccc3c2)s1.
What is the InChIKey of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine?
The InChIKey is FBCMPIXPIKQLDD-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(30-21(27)29-19)15-3-4-16-12-28-8-7-14(16)10-15/h1-8,10,12,18H,9,11,26H2,(H2,27,29)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-amine?
4-[(2S)-2-amino-3-[4-(trifluoromethyl)phenyl]propyl]-5-isoquinolin-6-yl-1,3-thiazol-2-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]-5-isoquinolin-6-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 140541796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).