[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone

C16H18FN3OS — CID 72717462

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3OS/c1-11-15(22-19-18-11)16(21)20-9-3-2-4-13(10-20)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-10H2,1H3
InChIKeyRMWAEBUGZDDFST-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.40
Rot. Bonds2

About [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone

[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 72717462) has the molecular formula C16H18FN3OS and a molecular weight of 319.41 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID72717462
Molecular FormulaC16H18FN3OS
Molecular Weight319.41 g/mol
Exact Mass319.12
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C16H18FN3OS/c1-11-15(22-19-18-11)16(21)20-9-3-2-4-13(10-20)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-10H2,1H3
InChIKeyRMWAEBUGZDDFST-UHFFFAOYSA-N
XLogP3.40
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 72717462) is [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is RMWAEBUGZDDFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-11-15(22-19-18-11)16(21)20-9-3-2-4-13(10-20)12-5-7-14(17)8-6-12/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 319.41 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 72717462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).