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

C19H18FN5OS — CID 133475852

IUPAC1-[8-fluoro-5-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nnc(-c3ccccn3)s2)c2ccc(F)cc2C1
InChIInChI=1S/C19H18FN5OS/c1-12(26)25-9-7-16(15-6-5-14(20)10-13(15)11-25)22-19-24-23-18(27-19)17-4-2-3-8-21-17/h2-6,8,10,16H,7,9,11H2,1H3,(H,22,24)
InChIKeyKSBSRISLJRXAPZ-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.64
Rot. Bonds3

About 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

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 (PubChem CID 133475852) has the molecular formula C19H18FN5OS and a molecular weight of 383.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[8-fluoro-5-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
PubChem CID133475852
Molecular FormulaC19H18FN5OS
Molecular Weight383.45 g/mol
Exact Mass383.12
IUPAC Name1-[8-fluoro-5-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
SMILESCC(=O)N1CCC(Nc2nnc(-c3ccccn3)s2)c2ccc(F)cc2C1
InChIInChI=1S/C19H18FN5OS/c1-12(26)25-9-7-16(15-6-5-14(20)10-13(15)11-25)22-19-24-23-18(27-19)17-4-2-3-8-21-17/h2-6,8,10,16H,7,9,11H2,1H3,(H,22,24)
InChIKeyKSBSRISLJRXAPZ-UHFFFAOYSA-N
XLogP3.64
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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-methylpyrimidin-2-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133475856
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-(pyrido[2,3-b]pyrazin-6-ylamino)-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476129
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-[(6-methylquinolin-4-yl)amino]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]ethanone
CID 133476083
6-[(2-acetyl-8-fluoro-1,3,4,5-tetrahydro-2-benzazepin-5-yl)amino]-N,N-dimethylpyridine-3-carboxamide
CID 133475874
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-[[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCC(Nc2nnc(-c3ccccn3)s2)c2ccc(F)cc2C1.
What is the InChIKey of 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?
The InChIKey is KSBSRISLJRXAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5OS/c1-12(26)25-9-7-16(15-6-5-14(20)10-13(15)11-25)22-19-24-23-18(27-19)17-4-2-3-8-21-17/h2-6,8,10,16H,7,9,11H2,1H3,(H,22,24).
What are the key properties of 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?
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 has a molecular weight of 383.45 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 133475852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).