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

C21H21ClN2O3S — CID 78850949

IUPACN-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC(C)c3ccc(Cl)cc3)co2)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-14(15-3-7-17(22)8-4-15)23-20(25)13-28-12-18-11-27-21(24-18)16-5-9-19(26-2)10-6-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)
InChIKeyQFDOUGDZKTYIQC-UHFFFAOYSA-N
MW416.93 g/mol
LogP5.11
Rot. Bonds8

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

N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 78850949) has the molecular formula C21H21ClN2O3S and a molecular weight of 416.93 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID78850949
Molecular FormulaC21H21ClN2O3S
Molecular Weight416.93 g/mol
Exact Mass416.10
IUPAC NameN-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCOc1ccc(-c2nc(CSCC(=O)NC(C)c3ccc(Cl)cc3)co2)cc1
InChIInChI=1S/C21H21ClN2O3S/c1-14(15-3-7-17(22)8-4-15)23-20(25)13-28-12-18-11-27-21(24-18)16-5-9-19(26-2)10-6-16/h3-11,14H,12-13H2,1-2H3,(H,23,25)
InChIKeyQFDOUGDZKTYIQC-UHFFFAOYSA-N
XLogP5.11
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.93
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,4,5-trichlorophenyl)acetamide
CID 38640368
2-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 55336071
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-propylacetamide
CID 38640450
N-(4-bromophenyl)-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide
CID 38640316
2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 38640468
2-[(4-chloro-2-fluorophenyl)methylsulfanyl]-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 100655140
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 38639677
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-prop-2-enylacetamide
CID 38639607
N-[1-(4-methoxyphenyl)ethyl]-N-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55775493
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46581074
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 78850949) is N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is COc1ccc(-c2nc(CSCC(=O)NC(C)c3ccc(Cl)cc3)co2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is QFDOUGDZKTYIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O3S/c1-14(15-3-7-17(22)8-4-15)23-20(25)13-28-12-18-11-27-21(24-18)16-5-9-19(26-2)10-6-16/h3-11,14H,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 416.93 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)ethyl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 78850949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).