2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide

C22H31N3O5S2 — CID 24980292

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C
InChIInChI=1S/C22H31N3O5S2/c1-15(2)29-21-9-8-18(32(27,28)25-10-6-5-7-11-25)12-20(21)23-22(26)14-31-13-19-16(3)24-30-17(19)4/h8-9,12,15H,5-7,10-11,13-14H2,1-4H3,(H,23,26)
InChIKeyLBYVWSVKGBDADY-UHFFFAOYSA-N
MW481.64 g/mol
LogP4.13
Rot. Bonds9

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide (PubChem CID 24980292) has the molecular formula C22H31N3O5S2 and a molecular weight of 481.64 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
PubChem CID24980292
Molecular FormulaC22H31N3O5S2
Molecular Weight481.64 g/mol
Exact Mass481.17
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide
SMILESCc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C
InChIInChI=1S/C22H31N3O5S2/c1-15(2)29-21-9-8-18(32(27,28)25-10-6-5-7-11-25)12-20(21)23-22(26)14-31-13-19-16(3)24-30-17(19)4/h8-9,12,15H,5-7,10-11,13-14H2,1-4H3,(H,23,26)
InChIKeyLBYVWSVKGBDADY-UHFFFAOYSA-N
XLogP4.13
TPSA101.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 54.13
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-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide (CID 24980292) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide is Cc1noc(C)c1CSCC(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OC(C)C.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
The InChIKey is LBYVWSVKGBDADY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5S2/c1-15(2)29-21-9-8-18(32(27,28)25-10-6-5-7-11-25)12-20(21)23-22(26)14-31-13-19-16(3)24-30-17(19)4/h8-9,12,15H,5-7,10-11,13-14H2,1-4H3,(H,23,26).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide has a molecular weight of 481.64 g/mol, XLogP of 4.13, 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-(5-piperidin-1-ylsulfonyl-2-propan-2-yloxyphenyl)acetamide is sourced from PubChem (CID 24980292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).