1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone

C17H21FN4O2S — CID 133476078

IUPAC1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCOCCc1nsc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)n1
InChIInChI=1S/C17H21FN4O2S/c1-11(23)22-7-5-15(14-4-3-13(18)9-12(14)10-22)19-17-20-16(21-25-17)6-8-24-2/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20,21)
InChIKeyFAMVWCMIOICNDP-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.77
Rot. Bonds5

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

1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone (PubChem CID 133476078) has the molecular formula C17H21FN4O2S and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.

Molecular Properties

Compound Name1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID133476078
Molecular FormulaC17H21FN4O2S
Molecular Weight364.45 g/mol
Exact Mass364.14
IUPAC Name1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCOCCc1nsc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)n1
InChIInChI=1S/C17H21FN4O2S/c1-11(23)22-7-5-15(14-4-3-13(18)9-12(14)10-22)19-17-20-16(21-25-17)6-8-24-2/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20,21)
InChIKeyFAMVWCMIOICNDP-UHFFFAOYSA-N
XLogP2.77
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-[5-[(2,6-dimethylpyrimidin-4-yl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475844
1-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
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-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
1-[(5S)-8-fluoro-5-[(4-methoxypyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 124886452
1-[8-fluoro-5-[(5-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
1-[5-[(5-bromo-6-methyl-2-pyridinyl)amino]-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475974
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
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
CID 133476108
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-[(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
1-[8-fluoro-5-(thieno[2,3-d]pyrimidin-4-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475966

Frequently Asked Questions

What is the IUPAC name of 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The IUPAC name of 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) is 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone.
What is the SMILES notation for 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The canonical SMILES for 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is COCCc1nsc(NC2CCN(C(C)=O)Cc3cc(F)ccc32)n1.
What is the InChIKey of 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
The InChIKey is FAMVWCMIOICNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O2S/c1-11(23)22-7-5-15(14-4-3-13(18)9-12(14)10-22)19-17-20-16(21-25-17)6-8-24-2/h3-4,9,15H,5-8,10H2,1-2H3,(H,19,20,21).
What are the key properties of 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone?
1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone has a molecular weight of 364.45 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-fluoro-5-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone is sourced from PubChem (CID 133476078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).