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

C21H25N3O2S — CID 45180311

IUPAC[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cccc(CC2(CO)CCCN(Cc3ccc4nsnc4c3)C2)c1
InChIInChI=1S/C21H25N3O2S/c1-26-18-5-2-4-16(10-18)12-21(15-25)8-3-9-24(14-21)13-17-6-7-19-20(11-17)23-27-22-19/h2,4-7,10-11,25H,3,8-9,12-15H2,1H3
InChIKeyQWLCIYRMNJLNJL-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.52
Rot. Bonds6

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

[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol (PubChem CID 45180311) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
PubChem CID45180311
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol
SMILESCOc1cccc(CC2(CO)CCCN(Cc3ccc4nsnc4c3)C2)c1
InChIInChI=1S/C21H25N3O2S/c1-26-18-5-2-4-16(10-18)12-21(15-25)8-3-9-24(14-21)13-17-6-7-19-20(11-17)23-27-22-19/h2,4-7,10-11,25H,3,8-9,12-15H2,1H3
InChIKeyQWLCIYRMNJLNJL-UHFFFAOYSA-N
XLogP3.52
TPSA58.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol (CID 45180311) is [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol is COc1cccc(CC2(CO)CCCN(Cc3ccc4nsnc4c3)C2)c1.
What is the InChIKey of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is QWLCIYRMNJLNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-26-18-5-2-4-16(10-18)12-21(15-25)8-3-9-24(14-21)13-17-6-7-19-20(11-17)23-27-22-19/h2,4-7,10-11,25H,3,8-9,12-15H2,1H3.
What are the key properties of [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol?
[1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 383.52 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,1,3-benzothiadiazol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 45180311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).