2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

C19H27NO3S — CID 91792169

IUPAC2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)CSCc2cc(C)cc(C)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C19H27NO3S/c1-12-6-13(2)8-14(7-12)10-24-11-17(21)20-18-15-4-5-23-19(15)16(18)9-22-3/h6-8,15-16,18-19H,4-5,9-11H2,1-3H3,(H,20,21)/t15-,16+,18-,19-/m0/s1
InChIKeyXWZRMLHMYUKJDJ-NBMJBFSESA-N
MW349.50 g/mol
LogP2.70
Rot. Bonds7

About 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (PubChem CID 91792169) has the molecular formula C19H27NO3S and a molecular weight of 349.50 g/mol. Its IUPAC name is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
PubChem CID91792169
Molecular FormulaC19H27NO3S
Molecular Weight349.50 g/mol
Exact Mass349.17
IUPAC Name2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
SMILESCOC[C@@H]1[C@@H](NC(=O)CSCc2cc(C)cc(C)c2)[C@@H]2CCO[C@H]12
InChIInChI=1S/C19H27NO3S/c1-12-6-13(2)8-14(7-12)10-24-11-17(21)20-18-15-4-5-23-19(15)16(18)9-22-3/h6-8,15-16,18-19H,4-5,9-11H2,1-3H3,(H,20,21)/t15-,16+,18-,19-/m0/s1
InChIKeyXWZRMLHMYUKJDJ-NBMJBFSESA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The IUPAC name of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide (CID 91792169) is 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide.
What is the SMILES notation for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The canonical SMILES for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is COC[C@@H]1[C@@H](NC(=O)CSCc2cc(C)cc(C)c2)[C@@H]2CCO[C@H]12.
What is the InChIKey of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
The InChIKey is XWZRMLHMYUKJDJ-NBMJBFSESA-N. The full InChI is InChI=1S/C19H27NO3S/c1-12-6-13(2)8-14(7-12)10-24-11-17(21)20-18-15-4-5-23-19(15)16(18)9-22-3/h6-8,15-16,18-19H,4-5,9-11H2,1-3H3,(H,20,21)/t15-,16+,18-,19-/m0/s1.
What are the key properties of 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide?
2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide has a molecular weight of 349.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylphenyl)methylsulfanyl]-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide is sourced from PubChem (CID 91792169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).