N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

C20H25N3O4S — CID 11903611

IUPACN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)o2)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-25-16-6-4-13(9-17(16)26-2)10-19-22-23-20(27-19)28-11-18(24)21-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,21,24)/t12-,14+,15+/m0/s1
InChIKeyAKNIVHZZTBIQEY-NWANDNLSSA-N
MW403.50 g/mol
LogP3.07
Rot. Bonds8

About N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide

N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 11903611) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID11903611
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Cc2nnc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)o2)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-25-16-6-4-13(9-17(16)26-2)10-19-22-23-20(27-19)28-11-18(24)21-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,21,24)/t12-,14+,15+/m0/s1
InChIKeyAKNIVHZZTBIQEY-NWANDNLSSA-N
XLogP3.07
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 11881778
N-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(2-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 125042593
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 18555185
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(3,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7030064
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 99944226
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11903614
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644827
N-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92644552
N-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-(2-ethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7375254
2-[(3,4-dimethoxyphenyl)methyl]-5-ethylsulfanyl-1,3,4-oxadiazole
CID 8708558
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7994631
2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methyl-3-nitrophenyl)acetamide
CID 17245190

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 11903611) is N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(Cc2nnc(SCC(=O)N[C@@H]3C[C@H]4CC[C@@H]3C4)o2)cc1OC.
What is the InChIKey of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is AKNIVHZZTBIQEY-NWANDNLSSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-25-16-6-4-13(9-17(16)26-2)10-19-22-23-20(27-19)28-11-18(24)21-15-8-12-3-5-14(15)7-12/h4,6,9,12,14-15H,3,5,7-8,10-11H2,1-2H3,(H,21,24)/t12-,14+,15+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 3.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-2-[[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 11903611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).