1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

C20H25N3O2S — CID 91842444

IUPAC1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCC(C(O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-15-7-10-21-20(22-15)26-14-19(25)23-11-8-17(9-12-23)18(24)13-16-5-3-2-4-6-16/h2-7,10,17-18,24H,8-9,11-14H2,1H3
InChIKeyVDZAVGKEYNCKEH-UHFFFAOYSA-N
MW371.51 g/mol
LogP2.72
Rot. Bonds6

About 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone

1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (PubChem CID 91842444) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
PubChem CID91842444
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC Name1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
SMILESCc1ccnc(SCC(=O)N2CCC(C(O)Cc3ccccc3)CC2)n1
InChIInChI=1S/C20H25N3O2S/c1-15-7-10-21-20(22-15)26-14-19(25)23-11-8-17(9-12-23)18(24)13-16-5-3-2-4-6-16/h2-7,10,17-18,24H,8-9,11-14H2,1H3
InChIKeyVDZAVGKEYNCKEH-UHFFFAOYSA-N
XLogP2.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-benzhydrylpiperazin-4-ium-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 7476926
2-(5-amino-3-methylpyrazol-1-yl)-1-[4-[(1R)-1-hydroxy-2-phenylethyl]piperidin-1-yl]ethanone
CID 124754602
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 70767388
2-(4-hydroxyphenyl)-1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]ethanone
CID 70710982
4-[(1R)-1-hydroxy-2-phenylethyl]-N-[2-(6-methyl-2-pyridinyl)ethyl]piperidine-1-carboxamide
CID 126428645
4-(3,5-dimethylpyrazol-1-yl)-1-[4-[(1S)-1-hydroxy-2-phenylethyl]piperidin-1-yl]butan-1-one
CID 96573982
(2-cyclopropyl-4-methylpyrimidin-5-yl)-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]methanone
CID 70736964
1-[4-[3-(3,6-dihydro-2H-pyridine-1-carbonyl)-6-methyl-2-pyridinyl]piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 3734214
1-[2-[cyclopropyl(hydroxy)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 91766548
2-(4-methylpyrimidin-2-yl)sulfanyl-1-[4-(pyrazine-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 137334757
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1129341
(2-cyclopropylpyrimidin-5-yl)-[4-[(1R)-1-hydroxy-2-phenylethyl]piperidin-1-yl]methanone
CID 96572285

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone (CID 91842444) is 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is Cc1ccnc(SCC(=O)N2CCC(C(O)Cc3ccccc3)CC2)n1.
What is the InChIKey of 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is VDZAVGKEYNCKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-15-7-10-21-20(22-15)26-14-19(25)23-11-8-17(9-12-23)18(24)13-16-5-3-2-4-6-16/h2-7,10,17-18,24H,8-9,11-14H2,1H3.
What are the key properties of 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone?
1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 371.51 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(4-methylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 91842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).