[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone

C21H24N2O3S — CID 126780332

IUPAC[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CNc2ccc3c(c2)S(=O)(=O)CC3)c1)N1CCCCC1
InChIInChI=1S/C21H24N2O3S/c24-21(23-10-2-1-3-11-23)18-6-4-5-16(13-18)15-22-19-8-7-17-9-12-27(25,26)20(17)14-19/h4-8,13-14,22H,1-3,9-12,15H2
InChIKeyLMWNHKHTJVLLOV-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.25
Rot. Bonds4

About [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone

[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone (PubChem CID 126780332) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone
PubChem CID126780332
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone
SMILESO=C(c1cccc(CNc2ccc3c(c2)S(=O)(=O)CC3)c1)N1CCCCC1
InChIInChI=1S/C21H24N2O3S/c24-21(23-10-2-1-3-11-23)18-6-4-5-16(13-18)15-22-19-8-7-17-9-12-27(25,26)20(17)14-19/h4-8,13-14,22H,1-3,9-12,15H2
InChIKeyLMWNHKHTJVLLOV-UHFFFAOYSA-N
XLogP3.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone with MolForge

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Related Compounds

piperidin-1-yl-[3-[[(2-propan-2-yl-1,3-benzothiazol-6-yl)amino]methyl]phenyl]methanone
CID 71936735
3-[[3-(morpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122029654
[3-[(2-ethylanilino)methyl]phenyl]-pyrrolidin-1-ylmethanone
CID 84558036
[3-(chloromethyl)phenyl]-piperidin-1-ylmethanone
CID 10014405
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 46466970
1-benzyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075884
[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-piperidin-1-ylmethanone
CID 10828160
[3-(2,2-dimethylpentyl)phenyl]-piperidin-1-ylmethanone
CID 126764258
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 39659483
1-(3,4-dimethylphenyl)-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]thiourea
CID 43075873
3-[methyl-[[3-(piperidine-1-carbonyl)phenyl]methyl]amino]propanoic acid
CID 119911984

Frequently Asked Questions

What is the IUPAC name of [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone (CID 126780332) is [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone is O=C(c1cccc(CNc2ccc3c(c2)S(=O)(=O)CC3)c1)N1CCCCC1.
What is the InChIKey of [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
The InChIKey is LMWNHKHTJVLLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c24-21(23-10-2-1-3-11-23)18-6-4-5-16(13-18)15-22-19-8-7-17-9-12-27(25,26)20(17)14-19/h4-8,13-14,22H,1-3,9-12,15H2.
What are the key properties of [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone?
[3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone has a molecular weight of 384.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(1,1-dioxo-2,3-dihydro-1-benzothiophen-6-yl)amino]methyl]phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 126780332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).