N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

C22H39N3O5S — CID 50789696

IUPACN-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCN(CC(C)C)CC(C)C
InChIInChI=1S/C22H39N3O5S/c1-7-31(28,29)25-11-8-22(9-12-25)19(18(6)21(27)30-22)20(26)23-10-13-24(14-16(2)3)15-17(4)5/h16-17H,7-15H2,1-6H3,(H,23,26)
InChIKeyLBRRVKAUABMWRE-UHFFFAOYSA-N
MW457.64 g/mol
LogP1.77
Rot. Bonds10

About N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide

N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (PubChem CID 50789696) has the molecular formula C22H39N3O5S and a molecular weight of 457.64 g/mol. Its IUPAC name is N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.

Molecular Properties

Compound NameN-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
PubChem CID50789696
Molecular FormulaC22H39N3O5S
Molecular Weight457.64 g/mol
Exact Mass457.26
IUPAC NameN-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
SMILESCCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCN(CC(C)C)CC(C)C
InChIInChI=1S/C22H39N3O5S/c1-7-31(28,29)25-11-8-22(9-12-25)19(18(6)21(27)30-22)20(26)23-10-13-24(14-16(2)3)15-17(4)5/h16-17H,7-15H2,1-6H3,(H,23,26)
InChIKeyLBRRVKAUABMWRE-UHFFFAOYSA-N
XLogP1.77
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The IUPAC name of N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide (CID 50789696) is N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide.
What is the SMILES notation for N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The canonical SMILES for N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCN(CC(C)C)CC(C)C.
What is the InChIKey of N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
The InChIKey is LBRRVKAUABMWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N3O5S/c1-7-31(28,29)25-11-8-22(9-12-25)19(18(6)21(27)30-22)20(26)23-10-13-24(14-16(2)3)15-17(4)5/h16-17H,7-15H2,1-6H3,(H,23,26).
What are the key properties of N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide?
N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide has a molecular weight of 457.64 g/mol, XLogP of 1.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[bis(2-methylpropyl)amino]ethyl]-8-ethylsulfonyl-3-methyl-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide is sourced from PubChem (CID 50789696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).