(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine

C20H18FN5S — CID 67091302

IUPAC(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cccc(F)c1
InChIInChI=1S/C20H18FN5S/c21-17-3-1-2-13(8-17)9-18(22)12-24-20-26-25-19(27-20)15-4-5-16-11-23-7-6-14(16)10-15/h1-8,10-11,18H,9,12,22H2,(H,24,26)/t18-/m1/s1
InChIKeyUJUDMNYBZNJUMC-GOSISDBHSA-N
MW379.46 g/mol
LogP3.87
Rot. Bonds6

About (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine

(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (PubChem CID 67091302) has the molecular formula C20H18FN5S and a molecular weight of 379.46 g/mol. Its IUPAC name is (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.

Molecular Properties

Compound Name(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
PubChem CID67091302
Molecular FormulaC20H18FN5S
Molecular Weight379.46 g/mol
Exact Mass379.13
IUPAC Name(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine
SMILESN[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cccc(F)c1
InChIInChI=1S/C20H18FN5S/c21-17-3-1-2-13(8-17)9-18(22)12-24-20-26-25-19(27-20)15-4-5-16-11-23-7-6-14(16)10-15/h1-8,10-11,18H,9,12,22H2,(H,24,26)/t18-/m1/s1
InChIKeyUJUDMNYBZNJUMC-GOSISDBHSA-N
XLogP3.87
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The IUPAC name of (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine (CID 67091302) is (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine.
What is the SMILES notation for (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The canonical SMILES for (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is N[C@@H](CNc1nnc(-c2ccc3cnccc3c2)s1)Cc1cccc(F)c1.
What is the InChIKey of (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
The InChIKey is UJUDMNYBZNJUMC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18FN5S/c21-17-3-1-2-13(8-17)9-18(22)12-24-20-26-25-19(27-20)15-4-5-16-11-23-7-6-14(16)10-15/h1-8,10-11,18H,9,12,22H2,(H,24,26)/t18-/m1/s1.
What are the key properties of (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine?
(2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine has a molecular weight of 379.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-fluorophenyl)-1-N-(5-isoquinolin-6-yl-1,3,4-thiadiazol-2-yl)propane-1,2-diamine is sourced from PubChem (CID 67091302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).