2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide

C21H29NO2S — CID 86961821

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
SMILESO=C(CC1CC2CCC1C2)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C21H29NO2S/c23-21(13-18-11-15-4-5-17(18)10-15)22-19-3-1-2-16(12-19)14-25-20-6-8-24-9-7-20/h1-3,12,15,17-18,20H,4-11,13-14H2,(H,22,23)
InChIKeyMNZLHURKAOXFRT-UHFFFAOYSA-N
MW359.54 g/mol
LogP4.86
Rot. Bonds6

About 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide

2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide (PubChem CID 86961821) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
PubChem CID86961821
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide
SMILESO=C(CC1CC2CCC1C2)Nc1cccc(CSC2CCOCC2)c1
InChIInChI=1S/C21H29NO2S/c23-21(13-18-11-15-4-5-17(18)10-15)22-19-3-1-2-16(12-19)14-25-20-6-8-24-9-7-20/h1-3,12,15,17-18,20H,4-11,13-14H2,(H,22,23)
InChIKeyMNZLHURKAOXFRT-UHFFFAOYSA-N
XLogP4.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide with MolForge

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Related Compounds

2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[3-(hydroxymethyl)phenyl]acetamide
CID 11938722
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(methylaminomethyl)phenyl]acetamide
CID 43601980
N-(3-acetamidophenyl)-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 18074570
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 11918482
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 11932194
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-(4-pyrrol-1-ylphenyl)acetamide
CID 86961723
4-(4-chlorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-4-oxobutanamide
CID 86962233
3-(2-methylphenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]propanamide
CID 86961556
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]furan-3-carboxamide
CID 71875712
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-naphthalen-2-ylacetamide
CID 23307105

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide (CID 86961821) is 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide is O=C(CC1CC2CCC1C2)Nc1cccc(CSC2CCOCC2)c1.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
The InChIKey is MNZLHURKAOXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2S/c23-21(13-18-11-15-4-5-17(18)10-15)22-19-3-1-2-16(12-19)14-25-20-6-8-24-9-7-20/h1-3,12,15,17-18,20H,4-11,13-14H2,(H,22,23).
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide?
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide has a molecular weight of 359.54 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]acetamide is sourced from PubChem (CID 86961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).