N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide

C37H49F3N4O6SSi — CID 69475343

IUPACN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C
InChIInChI=1S/C37H49F3N4O6SSi/c1-8-48-23-29-21-28(22-43-33(17-20-37(38,39)40)41-36(35(43)45)18-11-12-19-36)15-16-30(29)31-13-9-10-14-32(31)51(46,47)44(24-49-27(4)52(5,6)7)34-25(2)26(3)42-50-34/h9-10,13-16,21,27H,8,11-12,17-20,22-24H2,1-7H3
InChIKeyKGMMMCQHPVGDJG-UHFFFAOYSA-N
MW762.97 g/mol
LogP8.33
Rot. Bonds15

About N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide (PubChem CID 69475343) has the molecular formula C37H49F3N4O6SSi and a molecular weight of 762.97 g/mol. Its IUPAC name is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
PubChem CID69475343
Molecular FormulaC37H49F3N4O6SSi
Molecular Weight762.97 g/mol
Exact Mass762.31
IUPAC NameN-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide
SMILESCCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C
InChIInChI=1S/C37H49F3N4O6SSi/c1-8-48-23-29-21-28(22-43-33(17-20-37(38,39)40)41-36(35(43)45)18-11-12-19-36)15-16-30(29)31-13-9-10-14-32(31)51(46,47)44(24-49-27(4)52(5,6)7)34-25(2)26(3)42-50-34/h9-10,13-16,21,27H,8,11-12,17-20,22-24H2,1-7H3
InChIKeyKGMMMCQHPVGDJG-UHFFFAOYSA-N
XLogP8.33
TPSA114.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.97
LogP ≤ 58.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The IUPAC name of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide (CID 69475343) is N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide.
What is the SMILES notation for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The canonical SMILES for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is CCOCc1cc(CN2C(=O)C3(CCCC3)N=C2CCC(F)(F)F)ccc1-c1ccccc1S(=O)(=O)N(COC(C)[Si](C)(C)C)c1onc(C)c1C.
What is the InChIKey of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
The InChIKey is KGMMMCQHPVGDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N4O6SSi/c1-8-48-23-29-21-28(22-43-33(17-20-37(38,39)40)41-36(35(43)45)18-11-12-19-36)15-16-30(29)31-13-9-10-14-32(31)51(46,47)44(24-49-27(4)52(5,6)7)34-25(2)26(3)42-50-34/h9-10,13-16,21,27H,8,11-12,17-20,22-24H2,1-7H3.
What are the key properties of N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide?
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide has a molecular weight of 762.97 g/mol, XLogP of 8.33, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[2-(ethoxymethyl)-4-[[4-oxo-2-(3,3,3-trifluoropropyl)-1,3-diazaspiro[4.4]non-1-en-3-yl]methyl]phenyl]-N-(1-trimethylsilylethoxymethyl)benzenesulfonamide is sourced from PubChem (CID 69475343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).