2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one

C19H28N2O3S — CID 146114596

IUPAC2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(CC)cc1)CCO2
InChIInChI=1S/C19H28N2O3S/c1-3-16-4-6-17(7-5-16)15(2)18(22)21-10-11-24-19(14-21)8-12-25(20,23)13-9-19/h4-7,15,20H,3,8-14H2,1-2H3
InChIKeyXAYFMKKJTMCBJK-UHFFFAOYSA-N
MW364.51 g/mol
LogP2.79
Rot. Bonds3

About 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one

2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one (PubChem CID 146114596) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
PubChem CID146114596
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
SMILES[H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(CC)cc1)CCO2
InChIInChI=1S/C19H28N2O3S/c1-3-16-4-6-17(7-5-16)15(2)18(22)21-10-11-24-19(14-21)8-12-25(20,23)13-9-19/h4-7,15,20H,3,8-14H2,1-2H3
InChIKeyXAYFMKKJTMCBJK-UHFFFAOYSA-N
XLogP2.79
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

2-(2,4-difluorophenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one
CID 146114594
(2S)-2-hydroxy-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-3-phenylpropan-1-one
CID 146114585
N-[9-oxo-4-(2-thiophen-3-ylpropanoyl)-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-9-ylidene]propanamide
CID 166285542
1-[4-[(2S)-1-[(5S)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743828
1-[4-[(2R)-1-[(5R)-2,6-dioxa-9-azaspiro[4.5]decan-9-yl]-1-oxopropan-2-yl]phenyl]-2-methylpropan-1-one
CID 124743825
(4,4-difluorocyclohexyl)-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)methanone
CID 146114590
N-(1-cyclobutylethyl)-9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecane-4-carboxamide
CID 146114368
(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)-isoquinolin-7-ylmethanone
CID 146114578
9-[2-(4-hydroxyphenyl)acetyl]-N-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecane-4-carboxamide
CID 134788985
N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 97231378
2-chloro-2-(4-ethylphenyl)-1-morpholin-4-ylethanone
CID 62224102
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-2-phenylpropan-1-one
CID 104920427

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The IUPAC name of 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one (CID 146114596) is 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one.
What is the SMILES notation for 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The canonical SMILES for 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one is [H]N=S1(=O)CCC2(CC1)CN(C(=O)C(C)c1ccc(CC)cc1)CCO2.
What is the InChIKey of 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
The InChIKey is XAYFMKKJTMCBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-3-16-4-6-17(7-5-16)15(2)18(22)21-10-11-24-19(14-21)8-12-25(20,23)13-9-19/h4-7,15,20H,3,8-14H2,1-2H3.
What are the key properties of 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one?
2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one has a molecular weight of 364.51 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-1-(9-imino-9-oxo-1-oxa-9λ6-thia-4-azaspiro[5.5]undecan-4-yl)propan-1-one is sourced from PubChem (CID 146114596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).