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

C23H21F3N4OS — CID 76571192

IUPAC1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOc1cc(CC(N)CNc2ncc(-c3ccc4cnccc4c3)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)16-3-4-17-11-28-7-6-15(17)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30)
InChIKeyLYQSVWQVKVRRSY-UHFFFAOYSA-N
MW458.51 g/mol
LogP5.37
Rot. Bonds7

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

1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 76571192) has the molecular formula C23H21F3N4OS and a molecular weight of 458.51 g/mol. Its IUPAC name is 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID76571192
Molecular FormulaC23H21F3N4OS
Molecular Weight458.51 g/mol
Exact Mass458.14
IUPAC Name1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESCOc1cc(CC(N)CNc2ncc(-c3ccc4cnccc4c3)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)16-3-4-17-11-28-7-6-15(17)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30)
InChIKeyLYQSVWQVKVRRSY-UHFFFAOYSA-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 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 76571192) is 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine is COc1cc(CC(N)CNc2ncc(-c3ccc4cnccc4c3)s2)ccc1C(F)(F)F.
What is the InChIKey of 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is LYQSVWQVKVRRSY-UHFFFAOYSA-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)16-3-4-17-11-28-7-6-15(17)10-16/h2-7,9-11,13,18H,8,12,27H2,1H3,(H,29,30).
What are the key properties of 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine?
1-N-(5-isoquinolin-6-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 1-N-(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-3-[3-methoxy-4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 76571192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).