N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide

C16H22N2O4S — CID 138009908

IUPACN-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCOC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H22N2O4S/c19-15(17-12-14-4-2-1-3-5-14)18-8-9-22-16(13-18)6-10-23(20,21)11-7-16/h1-5H,6-13H2,(H,17,19)
InChIKeyKLFDOJNKTSBKGA-UHFFFAOYSA-N
MW338.43 g/mol
LogP1.18
Rot. Bonds2

About N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 138009908) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID138009908
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC NameN-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESO=C(NCc1ccccc1)N1CCOC2(CCS(=O)(=O)CC2)C1
InChIInChI=1S/C16H22N2O4S/c19-15(17-12-14-4-2-1-3-5-14)18-8-9-22-16(13-18)6-10-23(20,21)11-7-16/h1-5H,6-13H2,(H,17,19)
InChIKeyKLFDOJNKTSBKGA-UHFFFAOYSA-N
XLogP1.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(4-methylbenzyl)-4-{[1-(methylsulfonyl)-4-piperidyl]oxy}tetrahydro-1(2H)-pyridinecarboxamide
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CID 108867692
1-(1,1-Dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-1-(2-methoxyethyl)urea
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 138009908) is N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide is O=C(NCc1ccccc1)N1CCOC2(CCS(=O)(=O)CC2)C1.
What is the InChIKey of N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is KLFDOJNKTSBKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c19-15(17-12-14-4-2-1-3-5-14)18-8-9-22-16(13-18)6-10-23(20,21)11-7-16/h1-5H,6-13H2,(H,17,19).
What are the key properties of N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 338.43 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-9,9-dioxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 138009908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).