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

C21H18F3N5S — CID 11568147

IUPAC(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1
InChIKeyWZOVTPHXONVIIJ-SFHVURJKSA-N
MW429.47 g/mol
LogP4.75
Rot. Bonds6

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

(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (PubChem CID 11568147) has the molecular formula C21H18F3N5S and a molecular weight of 429.47 g/mol. Its IUPAC name is (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
PubChem CID11568147
Molecular FormulaC21H18F3N5S
Molecular Weight429.47 g/mol
Exact Mass429.12
IUPAC Name(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine
SMILESN[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H18F3N5S/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1
InChIKeyWZOVTPHXONVIIJ-SFHVURJKSA-N
XLogP4.75
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 54.75
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-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The IUPAC name of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine (CID 11568147) is (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine.
What is the SMILES notation for (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The canonical SMILES for (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is N[C@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
The InChIKey is WZOVTPHXONVIIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18F3N5S/c22-21(23,24)17-5-1-13(2-6-17)9-18(25)12-27-20-29-28-19(30-20)15-3-4-16-11-26-8-7-14(16)10-15/h1-8,10-11,18H,9,12,25H2,(H,27,29)/t18-/m0/s1.
What are the key properties of (2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine?
(2S)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine has a molecular weight of 429.47 g/mol, XLogP of 4.75, 6 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-6-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]propane-1,2-diamine is sourced from PubChem (CID 11568147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).