(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

C17H28N2O2S — CID 97114533

IUPAC(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCSCCC(=O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1
InChIInChI=1S/C17H28N2O2S/c1-2-22-11-7-15(20)18-10-3-8-17(12-18)9-6-16(21)19(13-17)14-4-5-14/h14H,2-13H2,1H3/t17-/m0/s1
InChIKeyXKWDWHDAXGUFJB-KRWDZBQOSA-N
MW324.49 g/mol
LogP2.52
Rot. Bonds5

About (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one

(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 97114533) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID97114533
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCCSCCC(=O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1
InChIInChI=1S/C17H28N2O2S/c1-2-22-11-7-15(20)18-10-3-8-17(12-18)9-6-16(21)19(13-17)14-4-5-14/h14H,2-13H2,1H3/t17-/m0/s1
InChIKeyXKWDWHDAXGUFJB-KRWDZBQOSA-N
XLogP2.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-8-(2-imidazol-1-ylacetyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70754239
2-cyclopentyl-8-[2-(2-hydroxyphenyl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70771950
(6S)-2-cyclopropyl-8-(1,1-dioxothiane-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97142136
2-cyclopropyl-8-(1,1-dioxothiane-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72909555
2-cyclopropyl-8-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 72866096
2-cyclopropyl-8-(5-methyl-1-propylpyrazole-4-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70744895
(6S)-2-cyclopropyl-8-[2-(6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl)acetyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 98301776
2-cyclopropyl-8-[4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carbonyl]-2,8-diazaspiro[5.5]undecan-3-one
CID 70752399
1-(5-azaspiro[2.5]octan-5-yl)butan-1-one
CID 130890888
2-cyclopentyl-8-(2-methyl-6-oxo-1H-pyrimidine-5-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70724597
(6S)-2-cyclopropyl-N-[2-(2-fluorophenyl)ethyl]-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 97149830
(6R)-2-cyclopropyl-N-(2,4-difluorophenyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxamide
CID 97122233

Frequently Asked Questions

What is the IUPAC name of (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 97114533) is (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one is CCSCCC(=O)N1CCC[C@]2(CCC(=O)N(C3CC3)C2)C1.
What is the InChIKey of (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is XKWDWHDAXGUFJB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-2-22-11-7-15(20)18-10-3-8-17(12-18)9-6-16(21)19(13-17)14-4-5-14/h14H,2-13H2,1H3/t17-/m0/s1.
What are the key properties of (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one?
(6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 324.49 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-cyclopropyl-8-(3-ethylsulfanylpropanoyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97114533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).