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

C20H25N3O4S — CID 4022988

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)o2)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-25-16-9-8-15(12-17(16)26-2)19-22-23-20(27-19)28-13-18(24)21-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,21,24)
InChIKeyRUQPFWWRMOEIDT-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.85
Rot. Bonds9

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

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (PubChem CID 4022988) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
PubChem CID4022988
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)o2)cc1OC
InChIInChI=1S/C20H25N3O4S/c1-25-16-9-8-15(12-17(16)26-2)19-22-23-20(27-19)28-13-18(24)21-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,21,24)
InChIKeyRUQPFWWRMOEIDT-UHFFFAOYSA-N
XLogP3.85
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3-nitrophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 9344193
N-cyclopentyl-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1139685
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3708224
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-[4-[(4-methylphenyl)sulfonylamino]phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 5017568
N-[2-(cyclohexen-1-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methylamino]acetamide
CID 108993937
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 6411327
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[5-(2,5-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 43952699
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 2611280
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)propanediamide
CID 108942996
2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 7458141
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 26054504
1-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]pyrrolidin-2-one
CID 5187410

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide (CID 4022988) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is COc1ccc(-c2nnc(SCC(=O)NCCC3=CCCCC3)o2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is RUQPFWWRMOEIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-25-16-9-8-15(12-17(16)26-2)19-22-23-20(27-19)28-13-18(24)21-11-10-14-6-4-3-5-7-14/h6,8-9,12H,3-5,7,10-11,13H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 403.50 g/mol, XLogP of 3.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 4022988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).