N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C23H33N3O5S — CID 50789841

IUPACN-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCN(CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(C)(=O)=O)CC2)Cc1ccccc1
InChIInChI=1S/C23H33N3O5S/c1-4-25(17-19-9-6-5-7-10-19)14-8-13-24-21(27)20-18(2)22(28)31-23(20)11-15-26(16-12-23)32(3,29)30/h5-7,9-10H,4,8,11-17H2,1-3H3,(H,24,27)
InChIKeyRQTZUHKWZAFOLO-UHFFFAOYSA-N
MW463.60 g/mol
LogP1.68
Rot. Bonds9

About N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 50789841) has the molecular formula C23H33N3O5S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID50789841
Molecular FormulaC23H33N3O5S
Molecular Weight463.60 g/mol
Exact Mass463.21
IUPAC NameN-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCN(CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(C)(=O)=O)CC2)Cc1ccccc1
InChIInChI=1S/C23H33N3O5S/c1-4-25(17-19-9-6-5-7-10-19)14-8-13-24-21(27)20-18(2)22(28)31-23(20)11-15-26(16-12-23)32(3,29)30/h5-7,9-10H,4,8,11-17H2,1-3H3,(H,24,27)
InChIKeyRQTZUHKWZAFOLO-UHFFFAOYSA-N
XLogP1.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-ethylsulfonyl-3-methyl-2-oxo-N-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50789876
3-methyl-N-[(2-methylphenyl)methyl]-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937112
8-acetyl-3-methyl-2-oxo-N-propyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 46275292
3,8-dimethyl-2-oxo-N-(2-phenylethyl)-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861344
N-[2-(cyclohexen-1-yl)ethyl]-3-methyl-2-oxo-8-thiophen-2-ylsulfonyl-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 20937158
N-[3-[benzyl(ethyl)amino]propyl]-8-chloro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxamide
CID 20907416
(4S,5S)-N-[3-[benzyl(ethyl)amino]propyl]-10-oxo-2-propan-2-ylsulfonyl-6-oxa-2,9-diazaspiro[4.5]decane-4-carboxamide
CID 146070612
N-[3-[benzyl(ethyl)amino]propyl]-3-pyrrol-1-ylpropanamide
CID 46343167
3-methyl-2-oxo-N-[2-(4-sulfamoylphenyl)ethyl]-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 20861441
8-benzyl-N-(4-chlorophenyl)-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
CID 50757920
N'-benzyl-N-[3-(diethylamino)propyl]-N'-methyloxamide
CID 108518765
N-benzyl-4-methyl-1-methylsulfonylpiperidine-4-carboxamide
CID 52999238

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 50789841) is N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CCN(CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(C)(=O)=O)CC2)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is RQTZUHKWZAFOLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5S/c1-4-25(17-19-9-6-5-7-10-19)14-8-13-24-21(27)20-18(2)22(28)31-23(20)11-15-26(16-12-23)32(3,29)30/h5-7,9-10H,4,8,11-17H2,1-3H3,(H,24,27).
What are the key properties of N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(ethyl)amino]propyl]-3-methyl-8-methylsulfonyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 50789841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).