[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

C24H27NO2S — CID 42383075

IUPAC[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1
InChIInChI=1S/C24H27NO2S/c1-28-23-13-11-21(12-14-23)24(27)22-6-4-15-25(18-22)17-20-9-7-19(8-10-20)5-2-3-16-26/h7-14,22,26H,3-4,6,15-18H2,1H3/t22-/m0/s1
InChIKeyMIMTYIBBUXFDHG-QFIPXVFZSA-N
MW393.55 g/mol
LogP4.24
Rot. Bonds6

About [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone

[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 42383075) has the molecular formula C24H27NO2S and a molecular weight of 393.55 g/mol. Its IUPAC name is [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID42383075
Molecular FormulaC24H27NO2S
Molecular Weight393.55 g/mol
Exact Mass393.18
IUPAC Name[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1
InChIInChI=1S/C24H27NO2S/c1-28-23-13-11-21(12-14-23)24(27)22-6-4-15-25(18-22)17-20-9-7-19(8-10-20)5-2-3-16-26/h7-14,22,26H,3-4,6,15-18H2,1H3/t22-/m0/s1
InChIKeyMIMTYIBBUXFDHG-QFIPXVFZSA-N
XLogP4.24
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-methoxyphenyl)-[(3R)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]methanone
CID 26331855
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
[(3S)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380145
[(3R)-1-[[3-(2-hydroxyethoxy)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42380142
[(3R)-1-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42210689
[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42565343
1-[2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]ethyl]pyrrolidin-2-one
CID 95468973
N-methyl-2-[(3R)-3-(4-methylsulfanylbenzoyl)piperidin-1-yl]-N-propan-2-ylacetamide
CID 95551255
[(3S)-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 42216012
4-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]but-3-yn-1-ol
CID 79184277
[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 45217605
1-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl]piperidin-3-ol
CID 54970174

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone (CID 42383075) is [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1.
What is the InChIKey of [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is MIMTYIBBUXFDHG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H27NO2S/c1-28-23-13-11-21(12-14-23)24(27)22-6-4-15-25(18-22)17-20-9-7-19(8-10-20)5-2-3-16-26/h7-14,22,26H,3-4,6,15-18H2,1H3/t22-/m0/s1.
What are the key properties of [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone?
[(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 393.55 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 42383075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).