2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

C17H25N3OS — CID 72894081

IUPAC2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(Cc3nccs3)CC2)CC1=O
InChIInChI=1S/C17H25N3OS/c1-14(2)3-7-20-13-17(11-16(20)21)4-8-19(9-5-17)12-15-18-6-10-22-15/h3,6,10H,4-5,7-9,11-13H2,1-2H3
InChIKeyKZYJFNAXJZKDCN-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.92
Rot. Bonds4

About 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one

2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (PubChem CID 72894081) has the molecular formula C17H25N3OS and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
PubChem CID72894081
Molecular FormulaC17H25N3OS
Molecular Weight319.47 g/mol
Exact Mass319.17
IUPAC Name2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
SMILESCC(C)=CCN1CC2(CCN(Cc3nccs3)CC2)CC1=O
InChIInChI=1S/C17H25N3OS/c1-14(2)3-7-20-13-17(11-16(20)21)4-8-19(9-5-17)12-15-18-6-10-22-15/h3,6,10H,4-5,7-9,11-13H2,1-2H3
InChIKeyKZYJFNAXJZKDCN-UHFFFAOYSA-N
XLogP2.92
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbut-2-enyl)-8-pyrimidin-2-yl-2,8-diazaspiro[4.5]decan-3-one
CID 72849443
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131648152
methyl 3-[4-[[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]methyl]pyrazol-1-yl]propanoate
CID 72902704
1-[(5S)-2-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.5]decan-7-yl]ethanone
CID 3233453
(5R)-2-pyrimidin-5-yl-7-(1,3-thiazol-2-ylmethyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 97374092
2-[[2-(1,3-thiazol-2-ylmethyl)-2,9-diazaspiro[4.5]decan-9-yl]methyl]-1,3-thiazole
CID 131645302
(5S)-13-acetyl-3-ethyl-9-(1,3-thiazol-2-ylmethyl)-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one
CID 97360523
6-[2-(3-methylbut-2-enyl)-3-oxo-2,8-diazaspiro[4.5]decan-8-yl]pyridine-3-carboxylic acid
CID 72928045
(5S)-10-acetyl-2-methyl-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360069
2-ethyl-N,N-dimethyl-3-oxo-10-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155829955
(5R)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360086
(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360085

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one (CID 72894081) is 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is CC(C)=CCN1CC2(CCN(Cc3nccs3)CC2)CC1=O.
What is the InChIKey of 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
The InChIKey is KZYJFNAXJZKDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3OS/c1-14(2)3-7-20-13-17(11-16(20)21)4-8-19(9-5-17)12-15-18-6-10-22-15/h3,6,10H,4-5,7-9,11-13H2,1-2H3.
What are the key properties of 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one?
2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one has a molecular weight of 319.47 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbut-2-enyl)-8-(1,3-thiazol-2-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 72894081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).