[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

C22H27NO3S — CID 134709025

IUPAC[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H27NO3S/c24-15-22(12-16-6-2-1-3-7-16)14-23(11-10-20(22)25)21(26)18-13-27-19-9-5-4-8-17(18)19/h1-3,6-7,13,20,24-25H,4-5,8-12,14-15H2/t20-,22+/m0/s1
InChIKeyFHDXYXGJWZDRKW-RBBKRZOGSA-N
MW385.53 g/mol
LogP3.06
Rot. Bonds4

About [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone

[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (PubChem CID 134709025) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
PubChem CID134709025
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
SMILESO=C(c1csc2c1CCCC2)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1
InChIInChI=1S/C22H27NO3S/c24-15-22(12-16-6-2-1-3-7-16)14-23(11-10-20(22)25)21(26)18-13-27-19-9-5-4-8-17(18)19/h1-3,6-7,13,20,24-25H,4-5,8-12,14-15H2/t20-,22+/m0/s1
InChIKeyFHDXYXGJWZDRKW-RBBKRZOGSA-N
XLogP3.06
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 155492396
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918
[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(1,2,5-trimethylpyrrol-3-yl)methanone
CID 157017240
(2,6-dimethylpiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 6618957
[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 102934526
[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 154811515
(4,6-dimethylpyrimidin-5-yl)-[(3S,4S)-3-[(4-fluorophenyl)methyl]-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 155504478
2-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61372064
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
N-[(1S,2S)-2-hydroxy-1'-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)spiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]benzamide
CID 133133884

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone (CID 134709025) is [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is O=C(c1csc2c1CCCC2)N1CC[C@H](O)[C@](CO)(Cc2ccccc2)C1.
What is the InChIKey of [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
The InChIKey is FHDXYXGJWZDRKW-RBBKRZOGSA-N. The full InChI is InChI=1S/C22H27NO3S/c24-15-22(12-16-6-2-1-3-7-16)14-23(11-10-20(22)25)21(26)18-13-27-19-9-5-4-8-17(18)19/h1-3,6-7,13,20,24-25H,4-5,8-12,14-15H2/t20-,22+/m0/s1.
What are the key properties of [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone?
[(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone has a molecular weight of 385.53 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone is sourced from PubChem (CID 134709025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).