2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

C21H29N3O5S2 — CID 24981225

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C21H29N3O5S2/c1-4-28-20-9-8-17(31(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)14-30-13-18-15(2)23-29-16(18)3/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyPSEAMHOEDKJQMV-UHFFFAOYSA-N
MW467.61 g/mol
LogP3.74
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (PubChem CID 24981225) has the molecular formula C21H29N3O5S2 and a molecular weight of 467.61 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
PubChem CID24981225
Molecular FormulaC21H29N3O5S2
Molecular Weight467.61 g/mol
Exact Mass467.15
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide
SMILESCCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C
InChIInChI=1S/C21H29N3O5S2/c1-4-28-20-9-8-17(31(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)14-30-13-18-15(2)23-29-16(18)3/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25)
InChIKeyPSEAMHOEDKJQMV-UHFFFAOYSA-N
XLogP3.74
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide (CID 24981225) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CSCc1c(C)noc1C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is PSEAMHOEDKJQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5S2/c1-4-28-20-9-8-17(31(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)14-30-13-18-15(2)23-29-16(18)3/h8-9,12H,4-7,10-11,13-14H2,1-3H3,(H,22,25).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 467.61 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(2-ethoxy-5-piperidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 24981225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).