N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine

C23H26FN5S — CID 143801482

IUPACN-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCCNc1nncs1
InChIInChI=1S/C23H26FN5S/c1-23-13-29-14-26-21(16-7-9-19(24)10-8-16)20(29)12-18(23)5-2-4-17(23)6-3-11-25-22-28-27-15-30-22/h7-10,12,14-15,17H,2-6,11,13H2,1H3,(H,25,28)/t17-,23-/m1/s1
InChIKeyZRGLGXCZQLSCEE-UZUQRXQVSA-N
MW423.56 g/mol
LogP5.64
Rot. Bonds6

About N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine

N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine (PubChem CID 143801482) has the molecular formula C23H26FN5S and a molecular weight of 423.56 g/mol. Its IUPAC name is N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine
PubChem CID143801482
Molecular FormulaC23H26FN5S
Molecular Weight423.56 g/mol
Exact Mass423.19
IUPAC NameN-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCCNc1nncs1
InChIInChI=1S/C23H26FN5S/c1-23-13-29-14-26-21(16-7-9-19(24)10-8-16)20(29)12-18(23)5-2-4-17(23)6-3-11-25-22-28-27-15-30-22/h7-10,12,14-15,17H,2-6,11,13H2,1H3,(H,25,28)/t17-,23-/m1/s1
InChIKeyZRGLGXCZQLSCEE-UZUQRXQVSA-N
XLogP5.64
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-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-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine (CID 143801482) is N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCCNc1nncs1.
What is the InChIKey of N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is ZRGLGXCZQLSCEE-UZUQRXQVSA-N. The full InChI is InChI=1S/C23H26FN5S/c1-23-13-29-14-26-21(16-7-9-19(24)10-8-16)20(29)12-18(23)5-2-4-17(23)6-3-11-25-22-28-27-15-30-22/h7-10,12,14-15,17H,2-6,11,13H2,1H3,(H,25,28)/t17-,23-/m1/s1.
What are the key properties of N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine?
N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 423.56 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]propyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 143801482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).