N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

C22H23ClN2O3S — CID 4175695

IUPACN-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(CSCC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-3-27-19-10-6-17(7-11-19)22-25-20(15(2)28-22)13-29-14-21(26)24-12-16-4-8-18(23)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyDLQKOSZJCZKWSD-UHFFFAOYSA-N
MW430.96 g/mol
LogP5.25
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide

N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (PubChem CID 4175695) has the molecular formula C22H23ClN2O3S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
PubChem CID4175695
Molecular FormulaC22H23ClN2O3S
Molecular Weight430.96 g/mol
Exact Mass430.11
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide
SMILESCCOc1ccc(-c2nc(CSCC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1
InChIInChI=1S/C22H23ClN2O3S/c1-3-27-19-10-6-17(7-11-19)22-25-20(15(2)28-22)13-29-14-21(26)24-12-16-4-8-18(23)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,24,26)
InChIKeyDLQKOSZJCZKWSD-UHFFFAOYSA-N
XLogP5.25
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.96
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide (CID 4175695) is N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is CCOc1ccc(-c2nc(CSCC(=O)NCc3ccc(Cl)cc3)c(C)o2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
The InChIKey is DLQKOSZJCZKWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O3S/c1-3-27-19-10-6-17(7-11-19)22-25-20(15(2)28-22)13-29-14-21(26)24-12-16-4-8-18(23)9-5-16/h4-11H,3,12-14H2,1-2H3,(H,24,26).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide has a molecular weight of 430.96 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfanyl]acetamide is sourced from PubChem (CID 4175695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).