[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol

C18H28N4O2S — CID 133128977

IUPAC[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C18H28N4O2S/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17-18(8-14)20-25-19-17/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFUABJLILPWXKKB-JKSUJKDBSA-N
MW364.52 g/mol
LogP1.70
Rot. Bonds8

About [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol

[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol (PubChem CID 133128977) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
PubChem CID133128977
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol
SMILESCOCCN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc3nsnc3c2)C1
InChIInChI=1S/C18H28N4O2S/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17-18(8-14)20-25-19-17/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyFUABJLILPWXKKB-JKSUJKDBSA-N
XLogP1.70
TPSA61.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol (CID 133128977) is [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol is COCCN(C)C[C@@H]1C[C@@H](CO)CN(Cc2ccc3nsnc3c2)C1.
What is the InChIKey of [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
The InChIKey is FUABJLILPWXKKB-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-21(5-6-24-2)9-15-7-16(13-23)12-22(11-15)10-14-3-4-17-18(8-14)20-25-19-17/h3-4,8,15-16,23H,5-7,9-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol?
[(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol has a molecular weight of 364.52 g/mol, XLogP of 1.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-(2,1,3-benzothiadiazol-5-ylmethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 133128977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).