2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

C26H34N2O2S — CID 86264507

IUPAC2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(N2CCCC2COCc2ccccc2)CC1
InChIInChI=1S/C26H34N2O2S/c29-26(21-31-20-23-10-5-2-6-11-23)27-16-13-24(14-17-27)28-15-7-12-25(28)19-30-18-22-8-3-1-4-9-22/h1-6,8-11,24-25H,7,12-21H2
InChIKeyHPAMKIYFWVIYIC-UHFFFAOYSA-N
MW438.64 g/mol
LogP4.59
Rot. Bonds9

About 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone

2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (PubChem CID 86264507) has the molecular formula C26H34N2O2S and a molecular weight of 438.64 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
PubChem CID86264507
Molecular FormulaC26H34N2O2S
Molecular Weight438.64 g/mol
Exact Mass438.23
IUPAC Name2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCC(N2CCCC2COCc2ccccc2)CC1
InChIInChI=1S/C26H34N2O2S/c29-26(21-31-20-23-10-5-2-6-11-23)27-16-13-24(14-17-27)28-15-7-12-25(28)19-30-18-22-8-3-1-4-9-22/h1-6,8-11,24-25H,7,12-21H2
InChIKeyHPAMKIYFWVIYIC-UHFFFAOYSA-N
XLogP4.59
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone (CID 86264507) is 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCC(N2CCCC2COCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
The InChIKey is HPAMKIYFWVIYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O2S/c29-26(21-31-20-23-10-5-2-6-11-23)27-16-13-24(14-17-27)28-15-7-12-25(28)19-30-18-22-8-3-1-4-9-22/h1-6,8-11,24-25H,7,12-21H2.
What are the key properties of 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone has a molecular weight of 438.64 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-[2-(phenylmethoxymethyl)pyrrolidin-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86264507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).