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

C22H22FN5OS — CID 58481752

IUPAC2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nncs1
InChIInChI=1S/C22H22FN5OS/c1-22-11-28-12-24-20(14-5-7-17(23)8-6-14)18(28)9-15(22)3-2-4-16(22)10-19(29)26-21-27-25-13-30-21/h5-9,12-13,16H,2-4,10-11H2,1H3,(H,26,27,29)/t16-,22+/m1/s1
InChIKeyNYCNGYNVIDUEHB-ZHRRBRCNSA-N
MW423.52 g/mol
LogP4.77
Rot. Bonds4

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

2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 58481752) has the molecular formula C22H22FN5OS and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
PubChem CID58481752
Molecular FormulaC22H22FN5OS
Molecular Weight423.52 g/mol
Exact Mass423.15
IUPAC Name2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide
SMILESC[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nncs1
InChIInChI=1S/C22H22FN5OS/c1-22-11-28-12-24-20(14-5-7-17(23)8-6-14)18(28)9-15(22)3-2-4-16(22)10-19(29)26-21-27-25-13-30-21/h5-9,12-13,16H,2-4,10-11H2,1H3,(H,26,27,29)/t16-,22+/m1/s1
InChIKeyNYCNGYNVIDUEHB-ZHRRBRCNSA-N
XLogP4.77
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2,2-dimethyl-3-phenyl-3-(3-phenylimidazo[1,5-a]pyridin-7-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24954062
3-[1-(2,4-difluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24955149
3-[1-(4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24954791
3-[1-(3-cyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24954792
3-[1-(4-cyanophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24954794
3-[1-(3-chloro-4-fluorophenyl)imidazo[1,5-a]pyridin-6-yl]-2,2-dimethyl-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 24955151
2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 58481736
N-(2-((5aR,6R)-1-(4-fluorophenyl)-5a-methyl-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl)ethyl)-1,3,4-thiadiazol-2-amine
CID 58481794
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
N-[2-[(6R)-1-(4-fluorophenyl)-5,5a,6,7,8,9-hexahydroimidazo[1,5-b]isoquinolin-6-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 117877910
3-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 143801417
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

Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The IUPAC name of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide (CID 58481752) is 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide.
What is the SMILES notation for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The canonical SMILES for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is C[C@]12Cn3cnc(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2CC(=O)Nc1nncs1.
What is the InChIKey of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
The InChIKey is NYCNGYNVIDUEHB-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H22FN5OS/c1-22-11-28-12-24-20(14-5-7-17(23)8-6-14)18(28)9-15(22)3-2-4-16(22)10-19(29)26-21-27-25-13-30-21/h5-9,12-13,16H,2-4,10-11H2,1H3,(H,26,27,29)/t16-,22+/m1/s1.
What are the key properties of 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide?
2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 423.52 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,6R)-1-(4-fluorophenyl)-5a-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-b]isoquinolin-6-yl]-N-(1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 58481752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).