[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C16H19NO2S — CID 43421254

IUPAC[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCCC2CO)sc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-11-13-7-2-3-8-14(13)20-15(11)16(19)17-9-5-4-6-12(17)10-18/h2-3,7-8,12,18H,4-6,9-10H2,1H3
InChIKeyNUBZWJMUDHIUFL-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.20
Rot. Bonds2

About [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 43421254) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID43421254
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCCC2CO)sc2ccccc12
InChIInChI=1S/C16H19NO2S/c1-11-13-7-2-3-8-14(13)20-15(11)16(19)17-9-5-4-6-12(17)10-18/h2-3,7-8,12,18H,4-6,9-10H2,1H3
InChIKeyNUBZWJMUDHIUFL-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chloro-1-benzothiophen-2-yl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66261276
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
CID 52812103
1-benzothiophen-3-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636244
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
(3-methyl-1-benzothiophen-2-yl)-(2-pyridin-4-ylpyrrolidin-1-yl)methanone
CID 24670295
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
(3-methyl-1-benzothiophen-2-yl)-[(2R)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methanone
CID 52513236
(3-ethylthiophen-2-yl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636453
(3-hydroxypyrrolidin-1-yl)-(3-methyl-1-benzothiophen-2-yl)methanone
CID 62916236
(3-chloro-2-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107097816
(2-ethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636551
(5-bromothiophen-2-yl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421504

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 43421254) is [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCCCC2CO)sc2ccccc12.
What is the InChIKey of [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is NUBZWJMUDHIUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-11-13-7-2-3-8-14(13)20-15(11)16(19)17-9-5-4-6-12(17)10-18/h2-3,7-8,12,18H,4-6,9-10H2,1H3.
What are the key properties of [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 289.40 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 43421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).