2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide

C20H22N2OS — CID 90551897

IUPAC2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C20H22N2OS/c1-22(2)19-12-10-17(11-13-19)9-6-14-21-20(23)16-24-15-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,21,23)
InChIKeyFRRQXNBIBSEWPG-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.15
Rot. Bonds6

About 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide

2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide (PubChem CID 90551897) has the molecular formula C20H22N2OS and a molecular weight of 338.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
PubChem CID90551897
Molecular FormulaC20H22N2OS
Molecular Weight338.48 g/mol
Exact Mass338.15
IUPAC Name2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
SMILESCN(C)c1ccc(C#CCNC(=O)CSCc2ccccc2)cc1
InChIInChI=1S/C20H22N2OS/c1-22(2)19-12-10-17(11-13-19)9-6-14-21-20(23)16-24-15-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,21,23)
InChIKeyFRRQXNBIBSEWPG-UHFFFAOYSA-N
XLogP3.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.15
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-[4-[benzyl(methyl)amino]but-2-ynyl]-2-benzylsulfanylacetamide
CID 71792878
1-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-3-(2-phenylethyl)urea
CID 90554297
2-benzylsulfanyl-N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]acetamide
CID 90551070
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2,2-diphenylacetamide
CID 90551907
2-benzylsulfanyl-N-[2-[(2-benzylsulfanylacetyl)amino]ethyl]acetamide
CID 7784841
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(2,5-dioxopyrrolidin-1-yl)acetamide
CID 90551963
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide
CID 90551752
N-[[4-(dimethylamino)phenyl]methyl]-2-[(4-methoxyphenyl)methylsulfanyl]acetamide
CID 53278903
tert-butyl N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]carbamate
CID 90552009
1-tert-butyl-3-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]urea
CID 90554279
N-[3-[benzyl(methyl)amino]propyl]-2-[(4-cyanophenyl)methylsulfanyl]acetamide
CID 55738018
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-2-(3-methoxyphenoxy)acetamide
CID 90551888

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide (CID 90551897) is 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide is CN(C)c1ccc(C#CCNC(=O)CSCc2ccccc2)cc1.
What is the InChIKey of 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
The InChIKey is FRRQXNBIBSEWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2OS/c1-22(2)19-12-10-17(11-13-19)9-6-14-21-20(23)16-24-15-18-7-4-3-5-8-18/h3-5,7-8,10-13H,14-16H2,1-2H3,(H,21,23).
What are the key properties of 2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide?
2-benzylsulfanyl-N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]acetamide has a molecular weight of 338.48 g/mol, XLogP of 3.15, 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-(dimethylamino)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 90551897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).