N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C22H28N2O3S — CID 20860045

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-20(24-22(27-16)18-8-10-19(26-2)11-9-18)14-28-15-21(25)23-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)
InChIKeyYFAVRTVZELODET-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.90
Rot. Bonds9

About N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 20860045) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID20860045
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1
InChIInChI=1S/C22H28N2O3S/c1-16-20(24-22(27-16)18-8-10-19(26-2)11-9-18)14-28-15-21(25)23-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25)
InChIKeyYFAVRTVZELODET-UHFFFAOYSA-N
XLogP4.90
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 4174347
ethenamine;2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-pyridin-4-ylethyl)acetamide
CID 145086232
2-[[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 20860061
N-[2-(cyclohexen-1-yl)ethyl]-4-[5-methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl]benzamide
CID 20916665
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4638991
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 6411327
2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 4638993
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 20860483
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 20860051
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]phenoxy]acetamide
CID 25238154
N-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-methoxyphenyl)-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2478994
2-(4-chlorophenyl)-N-[2-(cyclohexen-1-yl)ethyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 122175421

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 20860045) is N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NCCC3=CCCCC3)c(C)o2)cc1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is YFAVRTVZELODET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-16-20(24-22(27-16)18-8-10-19(26-2)11-9-18)14-28-15-21(25)23-13-12-17-6-4-3-5-7-17/h6,8-11H,3-5,7,12-15H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 400.54 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 20860045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).