(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine

C23H21F3N4OS — CID 86613776

IUPAC(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOc1cc(C[C@H](N)CNc2ncc(-c3ccc4ccncc4c3)s2)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4OS/c1-31-20-9-14(2-5-19(20)23(24,25)26)8-18(27)12-29-22-30-13-21(32-22)16-4-3-15-6-7-28-11-17(15)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPJWAWMFJTPSXLB-SFHVURJKSA-N
MW458.51 g/mol
LogP5.37
Rot. Bonds7

About (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine

(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 86613776) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID86613776
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOc1cc(C[C@H](N)CNc2ncc(-c3ccc4ccncc4c3)s2)ccc1C(F)(F)F
InChIInChI=1S/C23H21F3N4OS/c1-31-20-9-14(2-5-19(20)23(24,25)26)8-18(27)12-29-22-30-13-21(32-22)16-4-3-15-6-7-28-11-17(15)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30)/t18-/m0/s1
InChIKeyPJWAWMFJTPSXLB-SFHVURJKSA-N
XLogP5.37
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.51
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 86613776) is (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine is COc1cc(C[C@H](N)CNc2ncc(-c3ccc4ccncc4c3)s2)ccc1C(F)(F)F.
What is the InChIKey of (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is PJWAWMFJTPSXLB-SFHVURJKSA-N. The full InChI is InChI=1S/C23H21F3N4OS/c1-31-20-9-14(2-5-19(20)23(24,25)26)8-18(27)12-29-22-30-13-21(32-22)16-4-3-15-6-7-28-11-17(15)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 458.51 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(5-isoquinolin-7-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 86613776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).