3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

C20H27N3O2S — CID 135106649

IUPAC3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCSCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O2S/c1-22-13-10-21-20(22)19(25)17-7-11-23(12-8-17)18(24)9-14-26-15-16-5-3-2-4-6-16/h2-6,10,13,17,19,25H,7-9,11-12,14-15H2,1H3
InChIKeyNYXICKJKZGDXBV-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.02
Rot. Bonds7

About 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one

3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 135106649) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID135106649
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCn1ccnc1C(O)C1CCN(C(=O)CCSCc2ccccc2)CC1
InChIInChI=1S/C20H27N3O2S/c1-22-13-10-21-20(22)19(25)17-7-11-23(12-8-17)18(24)9-14-26-15-16-5-3-2-4-6-16/h2-6,10,13,17,19,25H,7-9,11-12,14-15H2,1H3
InChIKeyNYXICKJKZGDXBV-UHFFFAOYSA-N
XLogP3.02
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-dihydroisoindol-2-yl)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 91795299
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 90648390
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877
1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-3-(2-phenyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 45224468
1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124750923
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 99699860
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
CID 99699881
(1,2-dimethylpyrrol-3-yl)-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 121496323
[1-(5-benzyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 133451403
3-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 139011223
formic acid;1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 154914696

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one (CID 135106649) is 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is Cn1ccnc1C(O)C1CCN(C(=O)CCSCc2ccccc2)CC1.
What is the InChIKey of 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is NYXICKJKZGDXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-22-13-10-21-20(22)19(25)17-7-11-23(12-8-17)18(24)9-14-26-15-16-5-3-2-4-6-16/h2-6,10,13,17,19,25H,7-9,11-12,14-15H2,1H3.
What are the key properties of 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 373.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 135106649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).