N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

C16H28N2O3S — CID 124620815

IUPACN-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC1(C)CC[C@@H](CNC(=O)N2CCSC3(CCOCC3)C2)O1
InChIInChI=1S/C16H28N2O3S/c1-15(2)4-3-13(21-15)11-17-14(19)18-7-10-22-16(12-18)5-8-20-9-6-16/h13H,3-12H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyBZEAZPBJXCYNJW-ZDUSSCGKSA-N
MW328.48 g/mol
LogP2.25
Rot. Bonds2

About N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 124620815) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID124620815
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC NameN-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILESCC1(C)CC[C@@H](CNC(=O)N2CCSC3(CCOCC3)C2)O1
InChIInChI=1S/C16H28N2O3S/c1-15(2)4-3-13(21-15)11-17-14(19)18-7-10-22-16(12-18)5-8-20-9-6-16/h13H,3-12H2,1-2H3,(H,17,19)/t13-/m0/s1
InChIKeyBZEAZPBJXCYNJW-ZDUSSCGKSA-N
XLogP2.25
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 124620815) is N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is CC1(C)CC[C@@H](CNC(=O)N2CCSC3(CCOCC3)C2)O1.
What is the InChIKey of N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is BZEAZPBJXCYNJW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-15(2)4-3-13(21-15)11-17-14(19)18-7-10-22-16(12-18)5-8-20-9-6-16/h13H,3-12H2,1-2H3,(H,17,19)/t13-/m0/s1.
What are the key properties of N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 328.48 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-5,5-dimethyloxolan-2-yl]methyl]-9-oxa-1-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 124620815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).