[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

C20H22FN3OS — CID 45244979

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1(Cc2ccccc2F)CCCN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C20H22FN3OS/c21-17-5-2-1-4-16(17)11-20(14-25)8-3-9-24(13-20)12-15-6-7-18-19(10-15)23-26-22-18/h1-2,4-7,10,25H,3,8-9,11-14H2
InChIKeyWQHWPHBDGVKKQL-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.65
Rot. Bonds5

About [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol (PubChem CID 45244979) has the molecular formula C20H22FN3OS and a molecular weight of 371.48 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
PubChem CID45244979
Molecular FormulaC20H22FN3OS
Molecular Weight371.48 g/mol
Exact Mass371.15
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOCC1(Cc2ccccc2F)CCCN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C20H22FN3OS/c21-17-5-2-1-4-16(17)11-20(14-25)8-3-9-24(13-20)12-15-6-7-18-19(10-15)23-26-22-18/h1-2,4-7,10,25H,3,8-9,11-14H2
InChIKeyWQHWPHBDGVKKQL-UHFFFAOYSA-N
XLogP3.65
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol with MolForge

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Related Compounds

[(3S)-3-[(2-fluorophenyl)methyl]-1-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 26392732
[3-[(2-fluorophenyl)methyl]-1-(naphthalen-1-ylmethyl)piperidin-3-yl]methanol
CID 45215680
[1-[(2-chloro-6-fluorophenyl)methyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 45189123
[(3S)-3-[(4-fluorophenyl)methyl]-1-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]piperidin-3-yl]methanol
CID 42189124
[3-[(2-methylphenyl)methyl]-1-[(4-methylsulfanylphenyl)methyl]piperidin-3-yl]methanol
CID 45249436
3-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034614
[1-(2,3-dihydro-1H-inden-2-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 45240458
[(3R)-3-[(2-fluorophenyl)methyl]-1-quinolin-2-ylpiperidin-3-yl]methanol
CID 95196902
[1-[(3-methoxyphenyl)methyl]-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
CID 45196442
4-[[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 122034615
[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 25488539
[1-(2,6-diaminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 56738717

Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol (CID 45244979) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol is OCC1(Cc2ccccc2F)CCCN(Cc2ccc3nsnc3c2)C1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is WQHWPHBDGVKKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS/c21-17-5-2-1-4-16(17)11-20(14-25)8-3-9-24(13-20)12-15-6-7-18-19(10-15)23-26-22-18/h1-2,4-7,10,25H,3,8-9,11-14H2.
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 371.48 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(2-fluorophenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 45244979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).