N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

C22H19FN4OS — CID 20904924

IUPACN-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C22H19FN4OS/c23-15-8-6-7-14(13-15)20-25-19(17-10-2-1-5-12-27(17)20)21(28)26-22-24-16-9-3-4-11-18(16)29-22/h3-4,6-9,11,13H,1-2,5,10,12H2,(H,24,26,28)
InChIKeyHAWMKLQJMCUSSK-UHFFFAOYSA-N
MW406.49 g/mol
LogP5.28
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide

N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (PubChem CID 20904924) has the molecular formula C22H19FN4OS and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
PubChem CID20904924
Molecular FormulaC22H19FN4OS
Molecular Weight406.49 g/mol
Exact Mass406.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
SMILESO=C(Nc1nc2ccccc2s1)c1nc(-c2cccc(F)c2)n2c1CCCCC2
InChIInChI=1S/C22H19FN4OS/c23-15-8-6-7-14(13-15)20-25-19(17-10-2-1-5-12-27(17)20)21(28)26-22-24-16-9-3-4-11-18(16)29-22/h3-4,6-9,11,13H,1-2,5,10,12H2,(H,24,26,28)
InChIKeyHAWMKLQJMCUSSK-UHFFFAOYSA-N
XLogP5.28
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.49
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904944
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 38750294
3-(3-fluorophenyl)-N-(3-methylbutyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20905020
N-cyclohexyl-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904946
N-(2,3-dimethylcyclohexyl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904958
N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-phenyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 55788254
N-(2-ethoxyphenyl)-3-(3-fluorophenyl)-N-methyl-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20904997
3-phenyl-N-[3-(1,2,4-triazol-4-yl)phenyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 32582827
N-(3-chlorophenyl)-N-ethyl-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20905003
3-(4-chlorophenyl)-N-(3-fluoro-4-methylphenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide
CID 20912007
N-(1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8928103
N-(1,3-benzothiazol-2-yl)-2-piperidin-1-ylacetamide
CID 788494

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide (CID 20904924) is N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is O=C(Nc1nc2ccccc2s1)c1nc(-c2cccc(F)c2)n2c1CCCCC2.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
The InChIKey is HAWMKLQJMCUSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4OS/c23-15-8-6-7-14(13-15)20-25-19(17-10-2-1-5-12-27(17)20)21(28)26-22-24-16-9-3-4-11-18(16)29-22/h3-4,6-9,11,13H,1-2,5,10,12H2,(H,24,26,28).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide?
N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-(3-fluorophenyl)-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepine-1-carboxamide is sourced from PubChem (CID 20904924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).