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

C21H22FN5S — CID 71010461

IUPACN-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2ncn3c2C=C2CCCC[C@@]2(CCNc2nncs2)C3)cc1
InChIInChI=1S/C21H22FN5S/c22-17-6-4-15(5-7-17)19-18-11-16-3-1-2-8-21(16,12-27(18)13-24-19)9-10-23-20-26-25-14-28-20/h4-7,11,13-14H,1-3,8-10,12H2,(H,23,26)/t21-/m1/s1
InChIKeyCRNCWVFTKQKNCZ-OAQYLSRUSA-N
MW395.51 g/mol
LogP5.00
Rot. Bonds5

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

N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 71010461) has the molecular formula C21H22FN5S and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID71010461
Molecular FormulaC21H22FN5S
Molecular Weight395.51 g/mol
Exact Mass395.16
IUPAC NameN-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESFc1ccc(-c2ncn3c2C=C2CCCC[C@@]2(CCNc2nncs2)C3)cc1
InChIInChI=1S/C21H22FN5S/c22-17-6-4-15(5-7-17)19-18-11-16-3-1-2-8-21(16,12-27(18)13-24-19)9-10-23-20-26-25-14-28-20/h4-7,11,13-14H,1-3,8-10,12H2,(H,23,26)/t21-/m1/s1
InChIKeyCRNCWVFTKQKNCZ-OAQYLSRUSA-N
XLogP5.00
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine (CID 71010461) is N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine is Fc1ccc(-c2ncn3c2C=C2CCCC[C@@]2(CCNc2nncs2)C3)cc1.
What is the InChIKey of N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is CRNCWVFTKQKNCZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H22FN5S/c22-17-6-4-15(5-7-17)19-18-11-16-3-1-2-8-21(16,12-27(18)13-24-19)9-10-23-20-26-25-14-28-20/h4-7,11,13-14H,1-3,8-10,12H2,(H,23,26)/t21-/m1/s1.
What are the key properties of N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine?
N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 395.51 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5aS)-1-(4-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-5a-yl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 71010461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).