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

C17H21FN4OS — CID 124887792

IUPAC1-[(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
SMILESCC(=O)N1CC[C@@H](Nc2nnc(C(C)C)s2)c2ccc(F)cc2C1
InChIInChI=1S/C17H21FN4OS/c1-10(2)16-20-21-17(24-16)19-15-6-7-22(11(3)23)9-12-8-13(18)4-5-14(12)15/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeySZDMNHCFZUXDHD-OAHLLOKOSA-N
MW348.45 g/mol
LogP3.71
Rot. Bonds3

About 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

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 (PubChem CID 124887792) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID124887792
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name1-[(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
SMILESCC(=O)N1CC[C@@H](Nc2nnc(C(C)C)s2)c2ccc(F)cc2C1
InChIInChI=1S/C17H21FN4OS/c1-10(2)16-20-21-17(24-16)19-15-6-7-22(11(3)23)9-12-8-13(18)4-5-14(12)15/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,21)/t15-/m1/s1
InChIKeySZDMNHCFZUXDHD-OAHLLOKOSA-N
XLogP3.71
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-[5-(1,3-benzothiazol-2-ylamino)-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476005
1-[8-fluoro-5-(pyrimidin-2-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475965
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-[[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476078
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N-methylpyridazine-3-carboxamide
CID 133476108
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-[(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
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
1-[8-fluoro-5-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476129

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CC[C@@H](Nc2nnc(C(C)C)s2)c2ccc(F)cc2C1.
What is the InChIKey of 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?
The InChIKey is SZDMNHCFZUXDHD-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21FN4OS/c1-10(2)16-20-21-17(24-16)19-15-6-7-22(11(3)23)9-12-8-13(18)4-5-14(12)15/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,21)/t15-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 348.45 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124887792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).