1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

C19H24N2O2S — CID 45171451

IUPAC1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cs1
InChIInChI=1S/C19H24N2O2S/c1-15-20-17(12-24-15)10-18(23)21-9-5-8-19(13-21,14-22)11-16-6-3-2-4-7-16/h2-4,6-7,12,22H,5,8-11,13-14H2,1H3
InChIKeyAMLUAIFXKQCZJG-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.84
Rot. Bonds5

About 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone

1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (PubChem CID 45171451) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
PubChem CID45171451
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
SMILESCc1nc(CC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cs1
InChIInChI=1S/C19H24N2O2S/c1-15-20-17(12-24-15)10-18(23)21-9-5-8-19(13-21,14-22)11-16-6-3-2-4-7-16/h2-4,6-7,12,22H,5,8-11,13-14H2,1H3
InChIKeyAMLUAIFXKQCZJG-UHFFFAOYSA-N
XLogP2.84
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-[1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]azepan-4-yl]-1-phenylmethanesulfonamide
CID 110248522
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
2-(3-hydroxypropyl)-8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70732443
1-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982484
1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 45208804
3-benzyl-N-(2,5-dimethylpyrazol-3-yl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 139004459
N-benzyl-2-[4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl]acetamide
CID 30457204
1-[(6S,11S)-11-hydroxy-2,8-diazaspiro[5.5]undecan-2-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone;hydrochloride
CID 171317269
(3R)-8-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
CID 97191134
(3R)-3-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 99815343
1-(2-methylspiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 135120730
2-(2-methyl-1,3-thiazol-4-yl)-1-[4-[(2R)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 95895868

Frequently Asked Questions

What is the IUPAC name of 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The IUPAC name of 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone (CID 45171451) is 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone.
What is the SMILES notation for 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The canonical SMILES for 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is Cc1nc(CC(=O)N2CCCC(CO)(Cc3ccccc3)C2)cs1.
What is the InChIKey of 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
The InChIKey is AMLUAIFXKQCZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-15-20-17(12-24-15)10-18(23)21-9-5-8-19(13-21,14-22)11-16-6-3-2-4-7-16/h2-4,6-7,12,22H,5,8-11,13-14H2,1H3.
What are the key properties of 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone?
1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-benzyl-3-(hydroxymethyl)piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone is sourced from PubChem (CID 45171451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).