(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol

C20H22N2O2S — CID 50951604

IUPAC(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cc(-c3ccccc3)no2)C[C@H]1O
InChIInChI=1S/C20H22N2O2S/c1-14-8-10-25-20(14)17-7-9-22(13-19(17)23)12-16-11-18(21-24-16)15-5-3-2-4-6-15/h2-6,8,10-11,17,19,23H,7,9,12-13H2,1H3/t17-,19-/m1/s1
InChIKeyMGWOZYQMSNXGMX-IEBWSBKVSA-N
MW354.48 g/mol
LogP4.06
Rot. Bonds4

About (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol

(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol (PubChem CID 50951604) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
PubChem CID50951604
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1[C@@H]1CCN(Cc2cc(-c3ccccc3)no2)C[C@H]1O
InChIInChI=1S/C20H22N2O2S/c1-14-8-10-25-20(14)17-7-9-22(13-19(17)23)12-16-11-18(21-24-16)15-5-3-2-4-6-15/h2-6,8,10-11,17,19,23H,7,9,12-13H2,1H3/t17-,19-/m1/s1
InChIKeyMGWOZYQMSNXGMX-IEBWSBKVSA-N
XLogP4.06
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4R)-1-[(3-benzylimidazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50954019
[1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-yl]methanol
CID 62372265
(3R,4S)-4-(3-methylthiophen-2-yl)-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-ol
CID 164634214
(3S,4R)-1-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50985347
7-[[(3R,4S)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl]-4-methylchromen-2-one
CID 133125939
(3S,4R)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-4-(3-methylthiophen-2-yl)piperidin-3-ol
CID 50965664
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
N-methyl-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]pyrrolidin-3-amine
CID 81493074
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
1-[2-methyl-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]propan-2-ol
CID 56778700
N-methyl-1-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119914598
(3R,4R)-3-benzyl-4-hydroxy-1-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]piperidine-3-carboxylic acid
CID 163315573

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol?
The IUPAC name of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol (CID 50951604) is (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol is Cc1ccsc1[C@@H]1CCN(Cc2cc(-c3ccccc3)no2)C[C@H]1O.
What is the InChIKey of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol?
The InChIKey is MGWOZYQMSNXGMX-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-14-8-10-25-20(14)17-7-9-22(13-19(17)23)12-16-11-18(21-24-16)15-5-3-2-4-6-15/h2-6,8,10-11,17,19,23H,7,9,12-13H2,1H3/t17-,19-/m1/s1.
What are the key properties of (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol?
(3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol has a molecular weight of 354.48 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-methylthiophen-2-yl)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 50951604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).