N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide

C18H25N3O4S2 — CID 9322769

IUPACN,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1
InChIInChI=1S/C18H25N3O4S2/c1-3-21(4-2)27(23,24)14-8-9-16-15(12-14)19-18(25-16)26-13-17(22)20-10-6-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeySJECWNMIGBCGCO-UHFFFAOYSA-N
MW411.55 g/mol
LogP2.96
Rot. Bonds7

About N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide

N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide (PubChem CID 9322769) has the molecular formula C18H25N3O4S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
PubChem CID9322769
Molecular FormulaC18H25N3O4S2
Molecular Weight411.55 g/mol
Exact Mass411.13
IUPAC NameN,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1
InChIInChI=1S/C18H25N3O4S2/c1-3-21(4-2)27(23,24)14-8-9-16-15(12-14)19-18(25-16)26-13-17(22)20-10-6-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeySJECWNMIGBCGCO-UHFFFAOYSA-N
XLogP2.96
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]-1-piperidin-1-ylethanone
CID 2352953
N,N-diethyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,3-benzoxazole-5-sulfonamide
CID 9322537
N-cyclohexyl-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 9322715
2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 2348060
2-(cyanomethylsulfanyl)-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322671
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2352829
2-benzylsulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 9322655
1-(4-benzylpiperidin-1-yl)-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]ethanone
CID 2409419
N-(3-acetylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 16534664
N-(2-chloro-4-methylphenyl)-2-[[5-(diethylsulfamoyl)-1,3-benzoxazol-2-yl]sulfanyl]acetamide
CID 2340845
2-(4-bromo-3,4,4-trifluorobutyl)sulfanyl-N,N-diethyl-1,3-benzoxazole-5-sulfonamide
CID 19384241
N-cyclooctyl-2-[(5-ethylsulfonyl-1,3-benzoxazol-2-yl)sulfanyl]acetamide
CID 23761832

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide (CID 9322769) is N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide is CCN(CC)S(=O)(=O)c1ccc2oc(SCC(=O)N3CCCCC3)nc2c1.
What is the InChIKey of N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide?
The InChIKey is SJECWNMIGBCGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S2/c1-3-21(4-2)27(23,24)14-8-9-16-15(12-14)19-18(25-16)26-13-17(22)20-10-6-5-7-11-20/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide?
N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide has a molecular weight of 411.55 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 9322769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).