2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

C20H28N2O2S — CID 46561010

IUPAC2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C20H28N2O2S/c1-13-4-3-5-17(8-13)22-20(24)12-25-11-19(23)21-14(2)18-10-15-6-7-16(18)9-15/h3-5,8,14-16,18H,6-7,9-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyYXMMJCDILXSUOS-UHFFFAOYSA-N
MW360.52 g/mol
LogP3.61
Rot. Bonds7

About 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide

2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (PubChem CID 46561010) has the molecular formula C20H28N2O2S and a molecular weight of 360.52 g/mol. Its IUPAC name is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
PubChem CID46561010
Molecular FormulaC20H28N2O2S
Molecular Weight360.52 g/mol
Exact Mass360.19
IUPAC Name2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CSCC(=O)NC(C)C2CC3CCC2C3)c1
InChIInChI=1S/C20H28N2O2S/c1-13-4-3-5-17(8-13)22-20(24)12-25-11-19(23)21-14(2)18-10-15-6-7-16(18)9-15/h3-5,8,14-16,18H,6-7,9-12H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyYXMMJCDILXSUOS-UHFFFAOYSA-N
XLogP3.61
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.52
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(3-methylphenyl)urea
CID 98329753
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 47003827
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(3-bromophenyl)methylsulfanyl]acetamide
CID 98705752
N-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]-3-methylbenzamide
CID 51163154
2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-N-(3-bromophenyl)acetamide
CID 43082122
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-methylbenzamide
CID 98205461
2-[3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4,5-trioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 42904290
N'-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-N-[3-(4-ethyl-1,2,4-triazol-3-yl)phenyl]oxamide
CID 100622908
2-(3-aminophenyl)sulfanyl-N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]acetamide
CID 79128560
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(4-bromophenyl)sulfanylacetamide
CID 98286234
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 129377497
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(3-chlorophenyl)urea
CID 3091316

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide (CID 46561010) is 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CSCC(=O)NC(C)C2CC3CCC2C3)c1.
What is the InChIKey of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
The InChIKey is YXMMJCDILXSUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O2S/c1-13-4-3-5-17(8-13)22-20(24)12-25-11-19(23)21-14(2)18-10-15-6-7-16(18)9-15/h3-5,8,14-16,18H,6-7,9-12H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide?
2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide has a molecular weight of 360.52 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanyl-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 46561010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).