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

C22H26N2O3S — CID 70985786

IUPAC2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(C2=NC(CSCC(=O)NCCc3ccccc3)C(C)O2)cc1
InChIInChI=1S/C22H26N2O3S/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/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)
InChIKeyNWRLUARUKWJJKD-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.32
Rot. Bonds9

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

2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 70985786) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID70985786
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
SMILESCOc1ccc(C2=NC(CSCC(=O)NCCc3ccccc3)C(C)O2)cc1
InChIInChI=1S/C22H26N2O3S/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/h3-11,16,20H,12-15H2,1-2H3,(H,23,25)
InChIKeyNWRLUARUKWJJKD-UHFFFAOYSA-N
XLogP3.32
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-4-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-[2-oxo-2-(2-phenylethylamino)ethyl]carbamoyl]phenyl]-N-[2-oxo-2-(2-phenylethylamino)ethyl]benzamide
CID 10629682
N-[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl]-2-phenylacetamide
CID 27548820
2-[(4-bromophenyl)methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2971850
2-(2,3-dihydroxypropylsulfanyl)-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 79682657
2-[[4-butyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7146344
2-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide
CID 55570324
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2097238
2-[(1,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 17288834
N-[2-(4-methoxyphenyl)ethyl]-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2667335
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 35774100
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)acetamide
CID 6470922

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide (CID 70985786) is 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide is COc1ccc(C2=NC(CSCC(=O)NCCc3ccccc3)C(C)O2)cc1.
What is the InChIKey of 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is NWRLUARUKWJJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/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/h3-11,16,20H,12-15H2,1-2H3,(H,23,25).
What are the key properties of 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide?
2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 398.53 g/mol, XLogP of 3.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methoxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methylsulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 70985786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).