1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

C20H28N2O3S — CID 72913221

IUPAC1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C20H28N2O3S/c1-21(7-8-25-2)11-15-9-16(14-23)13-22(12-15)20(24)19-10-17-5-3-4-6-18(17)26-19/h3-6,10,15-16,23H,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyFNLYXCUJRLJBTL-CVEARBPZSA-N
MW376.52 g/mol
LogP2.55
Rot. Bonds7

About 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone

1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (PubChem CID 72913221) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
PubChem CID72913221
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC Name1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone
SMILESCOCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc3ccccc3s2)C1
InChIInChI=1S/C20H28N2O3S/c1-21(7-8-25-2)11-15-9-16(14-23)13-22(12-15)20(24)19-10-17-5-3-4-6-18(17)26-19/h3-6,10,15-16,23H,7-9,11-14H2,1-2H3/t15-,16+/m1/s1
InChIKeyFNLYXCUJRLJBTL-CVEARBPZSA-N
XLogP2.55
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone (CID 72913221) is 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is COCCN(C)C[C@H]1C[C@H](CO)CN(C(=O)c2cc3ccccc3s2)C1.
What is the InChIKey of 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
The InChIKey is FNLYXCUJRLJBTL-CVEARBPZSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-21(7-8-25-2)11-15-9-16(14-23)13-22(12-15)20(24)19-10-17-5-3-4-6-18(17)26-19/h3-6,10,15-16,23H,7-9,11-14H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone?
1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone has a molecular weight of 376.52 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[(3S,5R)-3-(hydroxymethyl)-5-[[2-methoxyethyl(methyl)amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 72913221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).