1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C21H19FN6OS — CID 133476121

IUPAC1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nn3cc(-c4cccnc4)nc3s2)c2ccc(F)cc2C1
InChIInChI=1S/C21H19FN6OS/c1-13(29)27-8-6-18(17-5-4-16(22)9-15(17)11-27)24-20-26-28-12-19(25-21(28)30-20)14-3-2-7-23-10-14/h2-5,7,9-10,12,18H,6,8,11H2,1H3,(H,24,26)
InChIKeyQCHYBROJCNWWSS-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.90
Rot. Bonds3

About 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133476121) has the molecular formula C21H19FN6OS and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID133476121
Molecular FormulaC21H19FN6OS
Molecular Weight422.49 g/mol
Exact Mass422.13
IUPAC Name1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nn3cc(-c4cccnc4)nc3s2)c2ccc(F)cc2C1
InChIInChI=1S/C21H19FN6OS/c1-13(29)27-8-6-18(17-5-4-16(22)9-15(17)11-27)24-20-26-28-12-19(25-21(28)30-20)14-3-2-7-23-10-14/h2-5,7,9-10,12,18H,6,8,11H2,1H3,(H,24,26)
InChIKeyQCHYBROJCNWWSS-UHFFFAOYSA-N
XLogP3.90
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone with MolForge

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Related Compounds

1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
1-[8-fluoro-5-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475852
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
1-[(5R)-8-fluoro-5-[(5-propan-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124887792
1-[8-fluoro-5-[(5-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
1-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476129
1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476078
tert-butyl 4-methyl-3-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]piperidine-1-carboxylate
CID 133496088
1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124886452
1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475974
4-[[6-(3-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]amino]cyclohexan-1-ol
CID 67221061

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (CID 133476121) is 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is CC(=O)N1CCC(Nc2nn3cc(-c4cccnc4)nc3s2)c2ccc(F)cc2C1.
What is the InChIKey of 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is QCHYBROJCNWWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6OS/c1-13(29)27-8-6-18(17-5-4-16(22)9-15(17)11-27)24-20-26-28-12-19(25-21(28)30-20)14-3-2-7-23-10-14/h2-5,7,9-10,12,18H,6,8,11H2,1H3,(H,24,26).
What are the key properties of 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 422.49 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-[(6-pyridin-3-ylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133476121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).