N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide

C15H27N3O3S — CID 146114368

IUPACN-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)NC(C)C1CCC1)CCO2
InChIInChI=1S/C15H27N3O3S/c1-12(13-3-2-4-13)17-14(19)18-7-8-21-15(11-18)5-9-22(16,20)10-6-15/h12-13,16H,2-11H2,1H3,(H,17,19)
InChIKeySTGCINJIXKCZAA-UHFFFAOYSA-N
MW329.47 g/mol
LogP1.80
Rot. Bonds2

About N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide

N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide (PubChem CID 146114368) has the molecular formula C15H27N3O3S and a molecular weight of 329.47 g/mol. Its IUPAC name is N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide.

Molecular Properties

Compound NameN-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
PubChem CID146114368
Molecular FormulaC15H27N3O3S
Molecular Weight329.47 g/mol
Exact Mass329.18
IUPAC NameN-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)NC(C)C1CCC1)CCO2
InChIInChI=1S/C15H27N3O3S/c1-12(13-3-2-4-13)17-14(19)18-7-8-21-15(11-18)5-9-22(16,20)10-6-15/h12-13,16H,2-11H2,1H3,(H,17,19)
InChIKeySTGCINJIXKCZAA-UHFFFAOYSA-N
XLogP1.80
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.47
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The IUPAC name of N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide (CID 146114368) is N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide.
What is the SMILES notation for N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The canonical SMILES for N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide is [H]N=S1(=O)CCC2(CC1)CN(C(=O)NC(C)C1CCC1)CCO2.
What is the InChIKey of N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
The InChIKey is STGCINJIXKCZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3S/c1-12(13-3-2-4-13)17-14(19)18-7-8-21-15(11-18)5-9-22(16,20)10-6-15/h12-13,16H,2-11H2,1H3,(H,17,19).
What are the key properties of N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide?
N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide has a molecular weight of 329.47 g/mol, XLogP of 1.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide is sourced from PubChem (CID 146114368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).