[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

C24H30N2O2S — CID 24817150

IUPAC[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCSc1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-29-23-9-7-19(8-10-23)18-25-15-11-21(12-16-25)28-22-6-4-5-20(17-22)24(27)26-13-2-3-14-26/h4-10,17,21H,2-3,11-16,18H2,1H3
InChIKeyVFAWXPRXFLMIDZ-UHFFFAOYSA-N
MW410.58 g/mol
LogP4.69
Rot. Bonds6

About [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone

[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 24817150) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID24817150
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCSc1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1
InChIInChI=1S/C24H30N2O2S/c1-29-23-9-7-19(8-10-23)18-25-15-11-21(12-16-25)28-22-6-4-5-20(17-22)24(27)26-13-2-3-14-26/h4-10,17,21H,2-3,11-16,18H2,1H3
InChIKeyVFAWXPRXFLMIDZ-UHFFFAOYSA-N
XLogP4.69
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.58
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

AZ-Mtab, >=98% (hplc)
CID 49765077
Morpholino(3-phenoxyphenyl)methanone
CID 6465484
3-((1-Benzylpiperidin-4-yl)oxy)benzamide
CID 52946209
3-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 49865733
3-[[(1R,5S)-8-[(4-methylphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52943162
3-[[(1S,5R)-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy]benzamide
CID 52948719
1-(3-Isopropoxybenzoyl)pyrrolidine
CID 874697
(4-Benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1124072
N-[2-(3-methylphenoxy)ethyl]-2-(methylthio)benzamide
CID 2295662
3-methoxy-N-{2-[(4-methylphenyl)thio]ethyl}benzamide
CID 2264232
N-benzyl-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-propoxybenzamide
CID 3639548
N-[(3-methoxyphenyl)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 16365183

Frequently Asked Questions

What is the IUPAC name of [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone (CID 24817150) is [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is CSc1ccc(CN2CCC(Oc3cccc(C(=O)N4CCCC4)c3)CC2)cc1.
What is the InChIKey of [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is VFAWXPRXFLMIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-29-23-9-7-19(8-10-23)18-25-15-11-21(12-16-25)28-22-6-4-5-20(17-22)24(27)26-13-2-3-14-26/h4-10,17,21H,2-3,11-16,18H2,1H3.
What are the key properties of [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone?
[3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 410.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[(4-methylsulfanylphenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 24817150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).