2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide

C24H22N2O4S3 — CID 91901875

IUPAC2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S3/c1-16-10-12-19(13-11-16)33(28,29)23-24(30-22(26-23)20-9-6-14-31-20)32-15-21(27)25-17(2)18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,27)
InChIKeyAWQRSZCKJWFRMX-UHFFFAOYSA-N
MW498.65 g/mol
LogP5.51
Rot. Bonds8

About 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide

2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide (PubChem CID 91901875) has the molecular formula C24H22N2O4S3 and a molecular weight of 498.65 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide
PubChem CID91901875
Molecular FormulaC24H22N2O4S3
Molecular Weight498.65 g/mol
Exact Mass498.07
IUPAC Name2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide
SMILESCc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC(C)c2ccccc2)cc1
InChIInChI=1S/C24H22N2O4S3/c1-16-10-12-19(13-11-16)33(28,29)23-24(30-22(26-23)20-9-6-14-31-20)32-15-21(27)25-17(2)18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,27)
InChIKeyAWQRSZCKJWFRMX-UHFFFAOYSA-N
XLogP5.51
TPSA89.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The IUPAC name of 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide (CID 91901875) is 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The canonical SMILES for 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide is Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2SCC(=O)NC(C)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
The InChIKey is AWQRSZCKJWFRMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4S3/c1-16-10-12-19(13-11-16)33(28,29)23-24(30-22(26-23)20-9-6-14-31-20)32-15-21(27)25-17(2)18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,25,27).
What are the key properties of 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide?
2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide has a molecular weight of 498.65 g/mol, XLogP of 5.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)sulfonyl-2-thiophen-2-yl-1,3-oxazol-5-yl]sulfanyl]-N-(1-phenylethyl)acetamide is sourced from PubChem (CID 91901875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).