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

C22H24FN5S — CID 58481794

IUPACN-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCNc1nncs1
InChIInChI=1S/C22H24FN5S/c1-22-12-28-13-25-20(15-5-7-18(23)8-6-15)19(28)11-17(22)4-2-3-16(22)9-10-24-21-27-26-14-29-21/h5-8,11,13-14,16H,2-4,9-10,12H2,1H3,(H,24,27)/t16-,22-/m1/s1
InChIKeyVKWLGVYEZNOPMN-OPAMFIHVSA-N
MW409.53 g/mol
LogP5.25
Rot. Bonds5

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

N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 58481794) has the molecular formula C22H24FN5S and a molecular weight of 409.53 g/mol. Its IUPAC name is N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID58481794
Molecular FormulaC22H24FN5S
Molecular Weight409.53 g/mol
Exact Mass409.17
IUPAC NameN-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCNc1nncs1
InChIInChI=1S/C22H24FN5S/c1-22-12-28-13-25-20(15-5-7-18(23)8-6-15)19(28)11-17(22)4-2-3-16(22)9-10-24-21-27-26-14-29-21/h5-8,11,13-14,16H,2-4,9-10,12H2,1H3,(H,24,27)/t16-,22-/m1/s1
InChIKeyVKWLGVYEZNOPMN-OPAMFIHVSA-N
XLogP5.25
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-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-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine (CID 58481794) is N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CCNc1nncs1.
What is the InChIKey of N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is VKWLGVYEZNOPMN-OPAMFIHVSA-N. The full InChI is InChI=1S/C22H24FN5S/c1-22-12-28-13-25-20(15-5-7-18(23)8-6-15)19(28)11-17(22)4-2-3-16(22)9-10-24-21-27-26-14-29-21/h5-8,11,13-14,16H,2-4,9-10,12H2,1H3,(H,24,27)/t16-,22-/m1/s1.
What are the key properties of N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine?
N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 409.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 58481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).