[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone

C20H20FN3O2S — CID 45251453

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C20H20FN3O2S/c1-26-19-7-5-15(21)10-16(19)20(25)14-3-2-8-24(12-14)11-13-4-6-17-18(9-13)23-27-22-17/h4-7,9-10,14H,2-3,8,11-12H2,1H3
InChIKeyCGTQMICXNGFTMK-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.93
Rot. Bonds5

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone

[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone (PubChem CID 45251453) has the molecular formula C20H20FN3O2S and a molecular weight of 385.46 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
PubChem CID45251453
Molecular FormulaC20H20FN3O2S
Molecular Weight385.46 g/mol
Exact Mass385.13
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone
SMILESCOc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C20H20FN3O2S/c1-26-19-7-5-15(21)10-16(19)20(25)14-3-2-8-24(12-14)11-13-4-6-17-18(9-13)23-27-22-17/h4-7,9-10,14H,2-3,8,11-12H2,1H3
InChIKeyCGTQMICXNGFTMK-UHFFFAOYSA-N
XLogP3.93
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone (CID 45251453) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone is COc1ccc(F)cc1C(=O)C1CCCN(Cc2ccc3nsnc3c2)C1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
The InChIKey is CGTQMICXNGFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2S/c1-26-19-7-5-15(21)10-16(19)20(25)14-3-2-8-24(12-14)11-13-4-6-17-18(9-13)23-27-22-17/h4-7,9-10,14H,2-3,8,11-12H2,1H3.
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone has a molecular weight of 385.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)piperidin-3-yl]-(5-fluoro-2-methoxyphenyl)methanone is sourced from PubChem (CID 45251453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).