1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

C19H25N3O3S — CID 99699881

IUPAC1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCC([C@@H](O)c3nccn3C)CC2)c1
InChIInChI=1S/C19H25N3O3S/c1-21-11-8-20-19(21)18(24)14-6-9-22(10-7-14)17(23)13-26-16-5-3-4-15(12-16)25-2/h3-5,8,11-12,14,18,24H,6-7,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyVGHCJUPKLMXXIE-GOSISDBHSA-N
MW375.49 g/mol
LogP2.49
Rot. Bonds6

About 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone

1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (PubChem CID 99699881) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
PubChem CID99699881
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone
SMILESCOc1cccc(SCC(=O)N2CCC([C@@H](O)c3nccn3C)CC2)c1
InChIInChI=1S/C19H25N3O3S/c1-21-11-8-20-19(21)18(24)14-6-9-22(10-7-14)17(23)13-26-16-5-3-4-15(12-16)25-2/h3-5,8,11-12,14,18,24H,6-7,9-10,13H2,1-2H3/t18-/m1/s1
InChIKeyVGHCJUPKLMXXIE-GOSISDBHSA-N
XLogP2.49
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-methoxyphenyl)sulfanyl-1-(4-pyrimidin-2-yloxypiperidin-1-yl)ethanone
CID 131909461
1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-pyridin-3-yloxyethanone
CID 124750923
1-[2-(3-methoxyphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 39044812
[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97142415
(S)-[1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl]-(1-methylimidazol-2-yl)methanol
CID 97159643
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
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
3-benzylsulfanyl-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]propan-1-one
CID 135106649
5-[[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methyl]-2-methoxybenzoic acid
CID 99933001
(2R)-1-[4-[(S)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-phenylpropan-1-one
CID 124616877
(E)-1-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 132970323

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The IUPAC name of 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone (CID 99699881) is 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone.
What is the SMILES notation for 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The canonical SMILES for 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is COc1cccc(SCC(=O)N2CCC([C@@H](O)c3nccn3C)CC2)c1.
What is the InChIKey of 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
The InChIKey is VGHCJUPKLMXXIE-GOSISDBHSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-21-11-8-20-19(21)18(24)14-6-9-22(10-7-14)17(23)13-26-16-5-3-4-15(12-16)25-2/h3-5,8,11-12,14,18,24H,6-7,9-10,13H2,1-2H3/t18-/m1/s1.
What are the key properties of 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone?
1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone has a molecular weight of 375.49 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(R)-hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]-2-(3-methoxyphenyl)sulfanylethanone is sourced from PubChem (CID 99699881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).