N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

C21H16F2N4S — CID 166787034

IUPACN-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3nncs3)ccc2cn1)c1ccc(CC(F)F)cc1
InChIInChI=1S/C21H16F2N4S/c1-13(15-4-2-14(3-5-15)8-19(22)23)26-20-10-18-9-16(21-27-25-12-28-21)6-7-17(18)11-24-20/h2-7,9-12,19H,1,8H2,(H,24,26)
InChIKeyMCPWHMDYMNYYPG-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.64
Rot. Bonds6

About N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine

N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (PubChem CID 166787034) has the molecular formula C21H16F2N4S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
PubChem CID166787034
Molecular FormulaC21H16F2N4S
Molecular Weight394.45 g/mol
Exact Mass394.11
IUPAC NameN-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine
SMILESC=C(Nc1cc2cc(-c3nncs3)ccc2cn1)c1ccc(CC(F)F)cc1
InChIInChI=1S/C21H16F2N4S/c1-13(15-4-2-14(3-5-15)8-19(22)23)26-20-10-18-9-16(21-27-25-12-28-21)6-7-17(18)11-24-20/h2-7,9-12,19H,1,8H2,(H,24,26)
InChIKeyMCPWHMDYMNYYPG-UHFFFAOYSA-N
XLogP5.64
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The IUPAC name of N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine (CID 166787034) is N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine.
What is the SMILES notation for N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The canonical SMILES for N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is C=C(Nc1cc2cc(-c3nncs3)ccc2cn1)c1ccc(CC(F)F)cc1.
What is the InChIKey of N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
The InChIKey is MCPWHMDYMNYYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4S/c1-13(15-4-2-14(3-5-15)8-19(22)23)26-20-10-18-9-16(21-27-25-12-28-21)6-7-17(18)11-24-20/h2-7,9-12,19H,1,8H2,(H,24,26).
What are the key properties of N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine?
N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine has a molecular weight of 394.45 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(2,2-difluoroethyl)phenyl]ethenyl]-6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-amine is sourced from PubChem (CID 166787034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).