[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

C17H19FN2OS — CID 121146323

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2OS/c1-12-16(22-11-19-12)17(21)20-9-3-2-4-14(10-20)13-5-7-15(18)8-6-13/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyXOPUTHXVTRZKSQ-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.00
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone

[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 121146323) has the molecular formula C17H19FN2OS and a molecular weight of 318.42 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID121146323
Molecular FormulaC17H19FN2OS
Molecular Weight318.42 g/mol
Exact Mass318.12
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1ncsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H19FN2OS/c1-12-16(22-11-19-12)17(21)20-9-3-2-4-14(10-20)13-5-7-15(18)8-6-13/h5-8,11,14H,2-4,9-10H2,1H3
InChIKeyXOPUTHXVTRZKSQ-UHFFFAOYSA-N
XLogP4.00
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[3-[4-(4-fluorophenyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110091843
(4-methyl-1,3-thiazol-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 95845547
[(1R,5R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 98067092
[3-[2-(methylamino)-4-pyridinyl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110105747
[3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 110266569
methyl (3R,4S)-4-(4-fluorophenyl)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylate
CID 16674222
[(3S)-3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 95819269
[3-(hydroxymethyl)piperidin-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone
CID 43589511
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
1-[3-(4-fluorophenyl)azepan-1-yl]-2,2-dimethylpropan-1-one
CID 90608728
1-[3-(4-fluorophenyl)azepan-1-yl]propan-1-one
CID 90608725

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone (CID 121146323) is [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is Cc1ncsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is XOPUTHXVTRZKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2OS/c1-12-16(22-11-19-12)17(21)20-9-3-2-4-14(10-20)13-5-7-15(18)8-6-13/h5-8,11,14H,2-4,9-10H2,1H3.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone?
[3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 318.42 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-(4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 121146323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).