2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide

C20H27N3O4S — CID 3979959

IUPAC2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCC(C)C3C)o2)cc1OC
InChIInChI=1S/C20H27N3O4S/c1-12-6-5-7-15(13(12)2)21-18(24)11-28-20-23-22-19(27-20)14-8-9-16(25-3)17(10-14)26-4/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,21,24)
InChIKeyHUNVWIHWOWLNPI-UHFFFAOYSA-N
MW405.52 g/mol
LogP3.79
Rot. Bonds7

About 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide

2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide (PubChem CID 3979959) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
PubChem CID3979959
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Name2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NC3CCCC(C)C3C)o2)cc1OC
InChIInChI=1S/C20H27N3O4S/c1-12-6-5-7-15(13(12)2)21-18(24)11-28-20-23-22-19(27-20)14-8-9-16(25-3)17(10-14)26-4/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,21,24)
InChIKeyHUNVWIHWOWLNPI-UHFFFAOYSA-N
XLogP3.79
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11916497
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685
N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]-2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11913234
2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]acetamide
CID 11911457
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7808638
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-methylfuran-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11925786
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 98293859
N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 11916577
N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[[5-(2-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 11904781
2-[[5-(2,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7534311
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 2696256
N-(2,3-dimethylcyclohexyl)-2-[[5-(3-morpholin-4-ylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4528163

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The IUPAC name of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide (CID 3979959) is 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide.
What is the SMILES notation for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The canonical SMILES for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide is COc1ccc(-c2nnc(SCC(=O)NC3CCCC(C)C3C)o2)cc1OC.
What is the InChIKey of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
The InChIKey is HUNVWIHWOWLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-12-6-5-7-15(13(12)2)21-18(24)11-28-20-23-22-19(27-20)14-8-9-16(25-3)17(10-14)26-4/h8-10,12-13,15H,5-7,11H2,1-4H3,(H,21,24).
What are the key properties of 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide?
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide has a molecular weight of 405.52 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dimethylcyclohexyl)acetamide is sourced from PubChem (CID 3979959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).