2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide

C25H29ClN2O5S — CID 126609376

IUPAC2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1COC
InChIInChI=1S/C25H29ClN2O5S/c1-4-32-23-10-9-18(13-19(23)14-31-3)11-12-27-24(29)16-34(30)15-22-17(2)33-25(28-22)20-7-5-6-8-21(20)26/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,27,29)
InChIKeyISLWOXJSTITGCN-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.46
Rot. Bonds12

About 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide

2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide (PubChem CID 126609376) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide.

Molecular Properties

Compound Name2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide
PubChem CID126609376
Molecular FormulaC25H29ClN2O5S
Molecular Weight505.04 g/mol
Exact Mass504.15
IUPAC Name2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide
SMILESCCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1COC
InChIInChI=1S/C25H29ClN2O5S/c1-4-32-23-10-9-18(13-19(23)14-31-3)11-12-27-24(29)16-34(30)15-22-17(2)33-25(28-22)20-7-5-6-8-21(20)26/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,27,29)
InChIKeyISLWOXJSTITGCN-UHFFFAOYSA-N
XLogP4.46
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-phenylethyl)acetamide
CID 20860530
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 92662728
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(R)-[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92697037
N-[(2-chlorophenyl)methyl]-2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 4231073
2-[[2-(4-ethylphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-methoxypropyl)acetamide
CID 5075482
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-ethoxypropyl)acetamide
CID 20860569
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-[(S)-[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662673
N-(2-methoxyethyl)-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfinyl]acetamide
CID 20860604
2-[[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860400
N-[(4-chlorophenyl)methyl]-2-[(S)-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]acetamide
CID 92662681
2-[[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-(4-ethylpiperazin-1-yl)ethyl]acetamide
CID 20860581
2-[(R)-[2-(3,4-dimethoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 92662715

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide?
The IUPAC name of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide (CID 126609376) is 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide.
What is the SMILES notation for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide?
The canonical SMILES for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide is CCOc1ccc(CCNC(=O)CS(=O)Cc2nc(-c3ccccc3Cl)oc2C)cc1COC.
What is the InChIKey of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide?
The InChIKey is ISLWOXJSTITGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O5S/c1-4-32-23-10-9-18(13-19(23)14-31-3)11-12-27-24(29)16-34(30)15-22-17(2)33-25(28-22)20-7-5-6-8-21(20)26/h5-10,13H,4,11-12,14-16H2,1-3H3,(H,27,29).
What are the key properties of 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide?
2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide has a molecular weight of 505.04 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[2-[4-ethoxy-3-(methoxymethyl)phenyl]ethyl]acetamide is sourced from PubChem (CID 126609376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).