2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide

C23H24N2O2S — CID 90551070

IUPAC2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C23H24N2O2S/c26-22(18-28-17-20-7-2-1-3-8-20)24-15-6-9-19-11-13-21(14-12-19)25-16-5-4-10-23(25)27/h1-3,7-8,11-14H,4-5,10,15-18H2,(H,24,26)
InChIKeyQBFXKINHOIKLQW-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.60
Rot. Bonds6

About 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide

2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide (PubChem CID 90551070) has the molecular formula C23H24N2O2S and a molecular weight of 392.52 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
PubChem CID90551070
Molecular FormulaC23H24N2O2S
Molecular Weight392.52 g/mol
Exact Mass392.16
IUPAC Name2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
SMILESO=C(CSCc1ccccc1)NCC#Cc1ccc(N2CCCCC2=O)cc1
InChIInChI=1S/C23H24N2O2S/c26-22(18-28-17-20-7-2-1-3-8-20)24-15-6-9-19-11-13-21(14-12-19)25-16-5-4-10-23(25)27/h1-3,7-8,11-14H,4-5,10,15-18H2,(H,24,26)
InChIKeyQBFXKINHOIKLQW-UHFFFAOYSA-N
XLogP3.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-3-phenylpropanamide
CID 90551083
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
2-(4-ethoxyphenyl)-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551074
2,2-dimethyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]propanamide
CID 90550972
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-2-pyrazol-1-ylacetamide
CID 90551172
2,2,2-trifluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551162
2,6-difluoro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551027
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551897
2-nitro-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzamide
CID 90551034
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]benzenesulfonamide
CID 90553974
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 90551130
N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]-2-phenylacetamide
CID 70004760

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide (CID 90551070) is 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide is O=C(CSCc1ccccc1)NCC#Cc1ccc(N2CCCCC2=O)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is QBFXKINHOIKLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2S/c26-22(18-28-17-20-7-2-1-3-8-20)24-15-6-9-19-11-13-21(14-12-19)25-16-5-4-10-23(25)27/h1-3,7-8,11-14H,4-5,10,15-18H2,(H,24,26).
What are the key properties of 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide?
2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 392.52 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 90551070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).