1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone

C20H26N2O2S — CID 129347257

IUPAC1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESN[C@H]1CCO[C@H](C2CCN(C(=O)Cc3csc4ccccc34)CC2)C1
InChIInChI=1S/C20H26N2O2S/c21-16-7-10-24-18(12-16)14-5-8-22(9-6-14)20(23)11-15-13-25-19-4-2-1-3-17(15)19/h1-4,13-14,16,18H,5-12,21H2/t16-,18-/m0/s1
InChIKeyWMRVJIQBVAULLA-WMZOPIPTSA-N
MW358.51 g/mol
LogP3.19
Rot. Bonds3

About 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone

1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone (PubChem CID 129347257) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
PubChem CID129347257
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone
SMILESN[C@H]1CCO[C@H](C2CCN(C(=O)Cc3csc4ccccc34)CC2)C1
InChIInChI=1S/C20H26N2O2S/c21-16-7-10-24-18(12-16)14-5-8-22(9-6-14)20(23)11-15-13-25-19-4-2-1-3-17(15)19/h1-4,13-14,16,18H,5-12,21H2/t16-,18-/m0/s1
InChIKeyWMRVJIQBVAULLA-WMZOPIPTSA-N
XLogP3.19
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,3aR,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-(1-benzothiophen-3-yl)ethanone
CID 124830985
3-[1-[2-(1-benzothiophen-3-yl)acetyl]piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137159068
1-[(3R)-3-aminopyrrolidin-1-yl]-4-(1-benzothiophen-3-yl)butan-1-one
CID 119412480
1-[2-(1-benzothiophen-3-yl)acetyl]piperidine-3-sulfonamide
CID 138995427
2-[1-[4-(1-benzothiophen-3-yl)butanoyl]piperidin-4-yl]acetamide
CID 126790115
1-[4-(1-benzothiophen-3-yl)butanoyl]piperidine-4-carboxamide
CID 119159265
1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 85178324
(2S)-1-[2-(1-benzothiophen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 10541446
4-[2-(1-benzothiophen-3-yl)acetyl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 46292798
2-(1-benzothiophen-3-yl)-1-[7-[(dimethylamino)methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
CID 131660849
3-[(1-benzothiophen-3-ylmethylamino)methyl]cyclobutan-1-amine
CID 115214140
N-(4-aminocyclohexyl)-2-(1-benzothiophen-3-yl)-N-methylacetamide;hydrochloride
CID 154578112

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone?
The IUPAC name of 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone (CID 129347257) is 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone.
What is the SMILES notation for 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone?
The canonical SMILES for 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone is N[C@H]1CCO[C@H](C2CCN(C(=O)Cc3csc4ccccc34)CC2)C1.
What is the InChIKey of 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone?
The InChIKey is WMRVJIQBVAULLA-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H26N2O2S/c21-16-7-10-24-18(12-16)14-5-8-22(9-6-14)20(23)11-15-13-25-19-4-2-1-3-17(15)19/h1-4,13-14,16,18H,5-12,21H2/t16-,18-/m0/s1.
What are the key properties of 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone?
1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone has a molecular weight of 358.51 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S,4S)-4-aminooxan-2-yl]piperidin-1-yl]-2-(1-benzothiophen-3-yl)ethanone is sourced from PubChem (CID 129347257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).